Crystallography Open Database

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COD ID	Links	Formula	Space group	Cell parameters	Cell volume	Bibliography
4113928	CIF	Fe	I m -3 m	2.86048; 2.86048; 2.86048 90; 90; 90	23.4054	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113931	CIF	Fe	I m -3 m	2.86284; 2.86284; 2.86284 90; 90; 90	23.4634	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113936	CIF	Fe	I m -3 m	2.86661; 2.86661; 2.86661 90; 90; 90	23.5562	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113941	CIF	Fe	I m -3 m	2.87142; 2.87142; 2.87142 90; 90; 90	23.675	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4105683	CIF HKL	V	I m -3 m	3.01596; 3.01596; 3.01596 90; 90; 90	27.433	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4105686	CIF HKL	V	I m -3 m	3.01691; 3.01691; 3.01691 90; 90; 90	27.459	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4117482	CIF HKL	V	I m -3 m	3.02032; 3.02032; 3.02032 90; 90; 90	27.5524	Wojciech Miiller; Maxim Avdeev; Qingdi Zhou; Brendan J. Kennedy; Neeraj Sharma; Ramzi Kutteh; Gordon J. Kearley; Siegber Schmid; Kevin S. Knight; Peter E. R. Blanchard; Chris D. Ling Giant Magnetoelastic Effect at the Opening of a Spin-Gap in Ba3BiIr2O9 Journal of the American Chemical Society, 2012, 134, 3265-3270
4111969	CIF	Nb	I m -3 m	3.3279; 3.3279; 3.3279 90; 90; 90	36.856	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
1011134	CIF	H2 Ni O2	P -3 m 1	3.114; 3.114; 4.617 90; 90; 120	38.8	Cairns, R W; Ott, E X-ray studies of the system nickel-oxygen-water. I. Nickelous oxide and hydroxide Journal of the American Chemical Society, 1933, 55, 527-533
4111970	CIF	D0.83 Nb	I m -3 m	3.438; 3.438; 3.438 90; 90; 90	40.637	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4123954	CIF	Cd0.9 Mg0.1	P 63/m m c	2.9999; 2.9999; 5.5158 90; 90; 120	42.989	Edwards, D.A.; Wallace, W.E.; Craig, R.S. Magnesium-cadmium alloys. IV. The cadmium-rich alloys; some lattice parameters and phase relationships between 25 and 300 C. Structure of Mg Cd3 Journal of the American Chemical Society, 1952, 52, 5256-5262
9012289	CIF	C	F d -3 m :1	3.56669; 3.56669; 3.56669 90; 90; 90	45.373	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 10 C Note: Diamond #1, lattice parameter is average of three runs Journal of the American Chemical Society, 1951, 73, 5643-5646
9012294	CIF	C	F d -3 m :1	3.5667; 3.5667; 3.5667 90; 90; 90	45.373	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 10 C Note: white boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012290	CIF	C	F d -3 m :1	3.56672; 3.56672; 3.56672 90; 90; 90	45.374	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 20 C Note: Diamond #1, lattice parameter is average of three runs Journal of the American Chemical Society, 1951, 73, 5643-5646
9012295	CIF	C	F d -3 m :1	3.56674; 3.56674; 3.56674 90; 90; 90	45.375	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 20 C Note: white boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012296	CIF	C	F d -3 m :1	3.56675; 3.56675; 3.56675 90; 90; 90	45.375	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 30 C Note: white boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012291	CIF	C	F d -3 m :1	3.56678; 3.56678; 3.56678 90; 90; 90	45.376	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 30 C Note: Diamond #1, lattice parameter is average of three runs Journal of the American Chemical Society, 1951, 73, 5643-5646
9012305	CIF	C	F d -3 m :1	3.56678; 3.56678; 3.56678 90; 90; 90	45.376	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 20 C Note: Diamond #2 Journal of the American Chemical Society, 1951, 73, 5643-5646
9012299	CIF	C	F d -3 m :1	3.5668; 3.5668; 3.5668 90; 90; 90	45.377	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 10 C Note: grey boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012300	CIF	C	F d -3 m :1	3.5668; 3.5668; 3.5668 90; 90; 90	45.377	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 20 C Note: grey boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012297	CIF	C	F d -3 m :1	3.56683; 3.56683; 3.56683 90; 90; 90	45.378	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 40 C Note: white boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012292	CIF	C	F d -3 m :1	3.56684; 3.56684; 3.56684 90; 90; 90	45.379	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 40 C Note: Diamond #1, lattice parameter is average of three runs Journal of the American Chemical Society, 1951, 73, 5643-5646
9012301	CIF	C	F d -3 m :1	3.56684; 3.56684; 3.56684 90; 90; 90	45.379	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 30 C Note: grey boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012298	CIF	C	F d -3 m :1	3.56689; 3.56689; 3.56689 90; 90; 90	45.38	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 50 C Note: white boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012302	CIF	C	F d -3 m :1	3.56689; 3.56689; 3.56689 90; 90; 90	45.38	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 40 C Note: grey boart Journal of the American Chemical Society, 1951, 73, 5643-5646
9012293	CIF	C	F d -3 m :1	3.5669; 3.5669; 3.5669 90; 90; 90	45.381	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 50 C Note: Diamond #1, lattice parameter is average of three runs Journal of the American Chemical Society, 1951, 73, 5643-5646
9012303	CIF	C	F d -3 m :1	3.567; 3.567; 3.567 90; 90; 90	45.385	Straumanis, M. E.; Aka, E. Z. Precision determination of lattice parameter, coefficient of thermal expansion and atomic weight of carbon in diamond Locality: Belgian Congo Sample: at T = 50 C Note: grey boart Journal of the American Chemical Society, 1951, 73, 5643-5646
4105040	CIF HKL	Cu	F m -3 m	3.58191; 3.58191; 3.58191 90; 90; 90	45.956	Fortes, A. Dominic; Suard, Emmanuelle; Lemée-Cailleau, Marie-Hélène; Pickard, Christopher J.; Needs, Richard J. Crystal Structure of Ammonia Monohydrate Phase II Journal of the American Chemical Society, 2009, 131, 13508-13515
4105681	CIF HKL	Cu	F m -3 m	3.61538; 3.61538; 3.61538 90; 90; 90	47.257	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4111965	CIF	Mg	P 63/m m c	3.23439; 3.23439; 5.25266 90; 90; 120	47.5877	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4124668	CIF	O Pd	P 42/m m c	3.02; 3.02; 5.31 90; 90; 90	48.429	Moore, W.J.; Pauling, L. The crystal structures of the tetragonal monoxides of lead, tin, palladium, and platinum Journal of the American Chemical Society, 1941, 63, 1392-1394
4124669	CIF	O Pt	P 42/m m c	3.04; 3.04; 5.34 90; 90; 90	49.35	Moore, W.J.; Pauling, L. The crystal structures of the tetragonal monoxides of lead, tin, palladium, and platinum Journal of the American Chemical Society, 1941, 63, 1392-1394
4124114	CIF	Ca0.8 Fe O2 Sr0.2	P 4/m m m	3.9028; 3.9028; 3.29132 90; 90; 90	50.133	Tassel, C.; Sumida, Y.; Tsujimoto, Y.; Watanabe, T.; Kitada, A.; Hayashi, N.; Kageyama, H.; Yoshimura, K.; Yamamoto, T.; Takano, M. Stability of the infinite layer structure with iron square planar coordination Journal of the American Chemical Society, 2008, 130, 3764-3765
4124115	CIF	Ca Fe O2	P 4/m m m	3.89079; 3.89079; 3.35433 90; 90; 90	50.779	Tassel, C.; Watanabe, T.; Sumida, Y.; Hayashi, N.; Takano, M.; Tsujimoto, Y.; Kitada, A.; Yamamoto, T.; Kageyama, H.; Yoshimura, K. Stability of the infinite layer structure with iron square planar coordination Journal of the American Chemical Society, 2008, 130, 3764-3765
4124850	CIF	Li0.93 O3 W	P m -3 m	3.722; 3.722; 3.722 90; 90; 90	51.562	Straumanis, M.E.; Doctor, G.F. The System Sodium Tungsten Bronze - Lithium Tungsten Bronze - Tungtsen(VI) Oxide Journal of the American Chemical Society, 1951, 73, 3492-3496
4124855	CIF	Co O3 Sm	P m -3 m	3.75; 3.75; 3.75 90; 90; 90	52.734	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124113	CIF	Ca0.4 Fe O2 Sr0.6	P 4/m m m	3.9578; 3.9578; 3.38003 90; 90; 90	52.945	Tassel, C.; Watanabe, T.; Tsujimoto, Y.; Hayashi, N.; Kitada, A.; Sumida, Y.; Yamamoto, T.; Takano, M.; Kageyama, H.; Yoshimura, K. Stability of the infinite layer structure with iron square planar coordination Journal of the American Chemical Society, 2008, 130, 3764-3765
4117966	CIF	Mn O	P 63 m c	3.3717; 3.3717; 5.3855 90; 90; 120	53.022	Ki Min Nam; Yong-Il Kim; Younghun Jo; Seung Mi Lee; Bog G. Kim; Ran Choi; Sang-Il Choi; Hyunjoon Song; Joon T. Park New Crystal Structure: Synthesis and Characterization of Hexagonal Wurtzite MnO Journal of the American Chemical Society, 2012, 134, 8392-8395
4124112	CIF	Ca0.2 Fe O2 Sr0.8	P 4/m m m	3.95638; 3.95638; 3.42098 90; 90; 90	53.548	Tassel, C.; Watanabe, T.; Hayashi, N.; Tsujimoto, Y.; Kitada, A.; Kageyama, H.; Yoshimura, K.; Yamamoto, T.; Sumida, Y.; Takano, M. Stability of the infinite layer structure with iron square planar coordination Journal of the American Chemical Society, 2008, 130, 3764-3765
4124854	CIF	Co Nd O3	P m -3 m	3.77; 3.77; 3.77 90; 90; 90	53.583	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124853	CIF	Co O3 Pr	P m -3 m	3.78; 3.78; 3.78 90; 90; 90	54.01	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124866	CIF	Li0.51 Na0.42 O3 W	P m -3 m	3.7882; 3.7882; 3.7882 90; 90; 90	54.362	Straumanis, M.E.; Doctor, G.F. The System Sodium Tungsten Bronze - Lithium Tungsten Bronze - Tungsten(VI) Oxide Journal of the American Chemical Society, 1951, 73, 3492-3496
4124867	CIF	Na0.3 O3 W	P m -3 m	3.809; 3.809; 3.809 90; 90; 90	55.263	Brown, B.W.; Banks, E. The Sodium Tungsten Bronzes Journal of the American Chemical Society, 1954, 76, 963-966
4124111	CIF	Fe O2 Sr	P 4/m m m	3.99107; 3.99107; 3.47481 90; 90; 90	55.349	Tassel, C.; Watanabe, T.; Tsujimoto, Y.; Takano, M.; Kitada, A.; Sumida, Y.; Hayashi, N.; Yoshimura, K.; Yamamoto, T.; Kageyama, H. Stability of the infinite layer structure with iron square planar coordination Journal of the American Chemical Society, 2008, 130, 3764-3765
4124846	CIF	Na0.44 O3 W	P m -3 m	3.818; 3.818; 3.818 90; 90; 90	55.655	Straumanis, M.E. The Sodium Tungsten Bronzes. I. Chemical Properties and Structure Journal of the American Chemical Society, 1949, 71, 679-683
4124852	CIF	Co La O3	P m -3 m	3.82; 3.82; 3.82 90; 90; 90	55.743	Wold, A.; Ward, R. Perowskite-type oxides of cobalt, chromium and vanadium with some rare earth elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124845	CIF	Na0.54 O3 W	P m -3 m	3.825; 3.825; 3.825 90; 90; 90	55.962	Straumanis, M.E. The Sodium Tungsten Bronzes. I. Chemical Properties and Structure Journal of the American Chemical Society, 1949, 71, 679-683
4124849	CIF	Na0.72 O3 W	P m -3 m	3.839; 3.839; 3.839 90; 90; 90	56.579	Straumanis, M.E. The Sodium Tungsten Bronzes. I. Chemical Properties and Structure Journal of the American Chemical Society, 1949, 71, 679-683
4124848	CIF	Na0.83 O3 W	P m -3 m	3.846; 3.846; 3.846 90; 90; 90	56.889	Straumanis, M.E. The Sodium Tungsten Bronzes. I. Chemical Properties and Structure Journal of the American Chemical Society, 1949, 71, 679-683
4124865	CIF	Cr O3 Sm	P m -3 m	3.86; 3.86; 3.86 90; 90; 90	57.512	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare EArth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124869	CIF	Na O3 W	P m -3 m	3.86; 3.86; 3.86 90; 90; 90	57.512	Straumanis, M.E. The Sodium Tungsten Bronzes. I. Chemical Properties and Structure Journal of the American Chemical Society, 1949, 71, 679-683
4124683	CIF	Cr H2	F m -3 m	3.8605; 3.8605; 3.8605 90; 90; 90	57.535	Snavely, C.A.; Vaughan, D.A.; Dale, A. Unit cell dimension of face-centered cubic chromium hydride and space groups of two chromium hydrides Journal of the American Chemical Society, 1949, 71, 313-314
1010088	CIF	N3 Na	R -3 m :R	5.481; 5.481; 5.481 38.72; 38.72; 38.72	57.9	Hendricks, S B; Pauling, L The Crystal Structures of Sodium and Potassium Trinitrides and Potassium Cyanate and the Nature of the Trinitride Group Journal of the American Chemical Society, 1925, 47, 2904-2920
1010392	CIF	N3 Na	R -3 m :R	5.481; 5.481; 5.481 38.72; 38.72; 38.72	57.9	Frevel, L K The Configuration of the Azide Ion Journal of the American Chemical Society, 1936, 58, 779-782
1011129	CIF	Cl H4 N	P m -3 m	3.868; 3.868; 3.868 90; 90; 90	57.9	Bartlett, G; Langmuir, I The crystal structure of the ammonium halides above and below the transition temperature Journal of the American Chemical Society, 1921, 43, 84-91
4124656	CIF	Si2 Th	P 6/m m m	3.985; 3.985; 4.22 90; 90; 120	58.036	Jacobson, E.L.; Freeman, R.D.; Tharp, W.G.; Searcy, A.W. Preparation, identification and chemical properties of the thorium silicides Journal of the American Chemical Society, 1956, 78, 4850-4852
4124626	CIF	C Ca N2	R -3 m :R	5.4; 5.4; 5.4 39.92; 39.92; 39.92	58.417	Bredig, M.A. The crystal structure of calcium cyanamide Journal of the American Chemical Society, 1942, 64, 1730-1731
4119063	CIF	Ag F3 Zn	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Roy, R.; de Vries, R.C. Fluoride Models for Oxide Systems of Dielectric Interest. The Systems K F - Mg F2 and Ag F - Zn F2 Journal of the American Chemical Society, 1953, 75, 2479-2484
4124858	CIF	O3 Pr V	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124859	CIF	Nd O3 V	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124860	CIF	O3 Sm V	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124862	CIF	Ce Cr O3	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124863	CIF	Cr O3 Pr	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124864	CIF	Cr Nd O3	P m -3 m	3.89; 3.89; 3.89 90; 90; 90	58.864	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124857	CIF	Ce O3 V	P m -3 m	3.9; 3.9; 3.9 90; 90; 90	59.319	Wold, A.; Ward, R. Perowskite-Type Oxides of Cobalt, Chromium and Vanadium with Some Rare Earth Elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124861	CIF	Cr La O3	P m -3 m	3.9; 3.9; 3.9 90; 90; 90	59.319	Wold, A.; Ward, R. Perowskite-type oxides of cobalt, chromium and vanadium with some rare earth elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124856	CIF	La O3 V	P m -3 m	3.91; 3.91; 3.91 90; 90; 90	59.776	Wold, A.; Ward, R. Perowskite-type oxides of cobalt, chromium and vanadium with some rare earth elements Journal of the American Chemical Society, 1954, 76, 1029-1030
4124868	CIF	La O3 Ti	P m -3 m	3.92; 3.92; 3.92 90; 90; 90	60.236	Kestigian, M.; Ward, R. The Preparation of Lanthanum Titanium Oxide, La Ti O3 Journal of the American Chemical Society, 1954, 76, 6027-6027
4124639	CIF	H2 Mg	P 42/m n m	4.5168; 4.5168; 3.0205 90; 90; 90	61.623	Ellinger, F.H.; Holley, C.E.jr.; McInteer, B.B.; Pavone, D.; Potter, R.M.; Zachariasen, W.H.; Staritzky, E. The Preparation and Some Properties of Magnesium Hydride Journal of the American Chemical Society, 1955, 77, 2647-2648
4111967	CIF	D1.95 Mg	P 42/m n m	4.52026; 4.52026; 3.02593 90; 90; 90	61.8281	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4111966	CIF	D1.29 Mg	P 42/m n m	4.5288; 4.5288; 3.0177 90; 90; 90	61.893	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4102355	CIF	O2 Ti	P 42/m n m	4.58878; 4.58878; 2.95756 90; 90; 90	62.277	Eugen Dorolti; Laurent Cario; Benoît Corraze; Etienne Janod; Cristian Vaju; Hyun-Joo Koo; Erjun Kan; Myung-Hwan Whangbo Half-Metallic Ferromagnetism and Large Negative Magnetoresistance in the New Lacunar Spinel GaTi3VS8 Journal of the American Chemical Society, 2010, 132, 5704-5710
4107510	CIF	Ga1.13 Si0.87 Yb	P 6/m m m	4.1275; 4.1275; 4.2357 90; 90; 120	62.493	Motoharu Imai; Akira Sato; Takeshi Aoyagi; Takashi Kimura; Yoshitaka Matsushita; Naohito Tsujii Superconductivity in the AlB2-Type Ternary Rare-Earth Silicide YbGa1.1Si0.9 Journal of the American Chemical Society, 2008, 130, 2886-2887
1011300	CIF	Br H4 N	P m -3 m	3.988; 3.988; 3.988 90; 90; 90	63.4	Bartlett, G; Langmuir, I The crystal structure of the ammonium halides above and below the transition temperature Journal of the American Chemical Society, 1921, 43, 84-91
1008127	CIF	Br D4 N	P -4 3 m	4; 4; 4 90; 90; 90	64	Levy, H A; Peterson, S W Neutron Diffraction Determination of the Crystal Structure of Ammonium Bromide in Four Phases Journal of the American Chemical Society, 1953, 75, 1536-1542
1010073	CIF	Cl2 Cs I	R -3 m :R	4.06; 4.06; 4.06 98.37; 98.37; 98.37	64.5	Wyckoff, R W G The Crystal Structure of Cesium Dichloro-Iodide Journal of the American Chemical Society, 1920, 42, 1100-1116
4127282	CIF	F3 Sc	P m -3 m	4.01245; 4.01245; 4.01245 90; 90; 90	64.599	Hu, Lei; Chen, Jun; Fan, Longlong; Ren, Yang; Rong, Yangchun; Pan, Zhao; Deng, Jinxia; Yu, Ranbo; Xing, Xianran Zero thermal expansion and ferromagnetism in cubic Sc1-x Mx F3 (M = Ga, Fe) over a wide temperature range Journal of the American Chemical Society, 2014, 136, 13566-13569
4124844	CIF	Ba Fe O3	P m -3 m	4.02; 4.02; 4.02 90; 90; 90	64.965	Erchak, M.; Fankuchen, I.; Ward, R. Reaction between Ferric Oxide and Barium Carbonate in the Solid Phase. Identification of Phases by X-Ray Diffraction Journal of the American Chemical Society, 1946, 68, 2085-2093
4107787	CIF	Ca D2 Li2 N2	P -3 m 1	3.55894; 3.55894; 5.92341 90; 90; 120	64.975	Hui Wu Structure of Ternary Imide Li2Ca(NH)2 and Hydrogen Storage Mechanisms in Amide-Hydride System Journal of the American Chemical Society, 2008, 130, 6515-6522
4119149	CIF HKL	K Nb O3	P 1 m 1	4.04976; 3.99218; 4.02076 90; 90.1012; 90	65.005	Seungwook Kim; Ju-Hyuck Lee; Jaeyeon Lee; Sang-Woo Kim; Myung Hwa Kim; Sungnam Park; Haegeun Chung; Yong-Il Kim; Woong Kim Synthesis of Monoclinic Potassium Niobate Nanowires That Are Stable at Room Temperature Journal of the American Chemical Society, 2013, 135, 6-9
4107788	CIF	Ca D2 Li2 N2	P -3 m 1	3.56787; 3.56787; 5.94851 90; 90; 120	65.578	Hui Wu Structure of Ternary Imide Li2Ca(NH)2 and Hydrogen Storage Mechanisms in Amide-Hydride System Journal of the American Chemical Society, 2008, 130, 6515-6522
4124842	CIF	Ba O3 Ti	P m -3 m	4.0335; 4.0335; 4.0335 90; 90; 90	65.622	Edwards, J.W.; Speiser, R.; Johnston, H.L. Structure of Barium Titanate at Elevated Temperatures Journal of the American Chemical Society, 1951, 73, 2934-2935
1008128	CIF	Br D4 N	P m -3 m	4.06; 4.06; 4.06 90; 90; 90	66.9	Levy, H A; Peterson, S W Neutron Diffraction Determination of the Crystal Structure of Ammonium Bromide in Four Phases Journal of the American Chemical Society, 1953, 75, 1536-1542
4124004	CIF	Ba Ir O3	P m -3 m	4.0611; 4.0611; 4.0611 90; 90; 90	66.978	Cheng Jinguang; Alonso, J.A.; Suard, E.; Zhou Jianshi; Goodenough, J.B. A new perovskite polytype in the high-pressure sequence of Ba Ir O3 Journal of the American Chemical Society, 2009, 131, 7461-7469
4111971	CIF	Mg0.33 Nb1.67 O3	P m -3 m	4.07047; 4.07047; 4.07047 90; 90; 90	67.443	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4124851	CIF	Ba Co O2.23	P m -3 m	4.072; 4.072; 4.072 90; 90; 90	67.519	Strauss, S.W.; Fankuchen, I.; Ward, R. Barium Cobalt Oxide of the Perowskite Type Journal of the American Chemical Society, 1951, 73, 5084-5086
4124261	CIF	Fe S	P 4/n m m :2	3.6802; 3.6802; 5.0307 90; 90; 90	68.135	Lai, Xiaofang; Zhang, Hui; Wang, Yingqi; Wang, Xin; Zhang, Xian; Lin, Jianhua; Huang, Fuqiang Observation of Superconductivity in Tetragonal FeS. Journal of the American Chemical Society, 2015, 137, 10148-10151
4124017	CIF	Ca Ga H Si	P 3 m 1	4.0911; 4.0911; 4.7628 90; 90; 120	69.036	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124667	CIF	O Sn	P 4/n m m :1	3.796; 3.796; 4.816 90; 90; 90	69.397	Moore, W.J.; Pauling, L. The Crystal Structures of the Tetragonal Monoxides of Lead, Tin, Palladium, and Platinum Journal of the American Chemical Society, 1941, 63, 1392-1394
4124018	CIF	Ca Ga Ge H	P 3 m 1	4.1509; 4.1509; 4.7995 90; 90; 120	71.616	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124522	CIF	N2 S Zr2	P -3 m 1	3.605; 3.605; 6.412 90; 90; 120	72.166	Stoltz, C.; Ramesha, K.; Sirchio, S.A.; Gonen, Z.S.; Eichhorn, B.W.; Salamanca-Riba, L.; Gopalakrishnan, J. Topochemical anion metathesis routes to the Zr2 N2 S phases and the Na2 S and A Cl derivatives (A = Na, K, Rb) Journal of the American Chemical Society, 2003, 125, 4285-4292
1010093	CIF	Ni O	F m -3 m	4.1684; 4.1684; 4.1684 90; 90; 90	72.4	Cairns, R W; Ott, E X-Ray Studies of the System Nickel-Oxygen-Water. I. Nickelous Oxide and Hydroxide Journal of the American Chemical Society, 1933, 55, 527-533
1010381	CIF	Ni O	F m -3 m	4.17; 4.17; 4.17 90; 90; 90	72.5	Thomassen, L An X-Ray Investigation of the System Cr~2~ O~3~ - Ni O Journal of the American Chemical Society, 1940, 62, 1134-1135
1010095	CIF	Ni O	F m -3 m	4.18; 4.18; 4.18 90; 90; 90	73	Smith, N The Structure of Thin Films of Metallic Oxides and Hydrates Journal of the American Chemical Society, 1936, 58, 173-179
4124785	CIF	Ni0.8 O Zn0.2	F m -3 m	4.201; 4.201; 4.201 90; 90; 90	74.141	Kedesdy, H.; Drukalsky, A. X-Ray Diffraction Studies of the Solid State Reaction in the Ni O - Zn O System Journal of the American Chemical Society, 1954, 76, 5941-5946
4124786	CIF	Ni0.7 O Zn0.3	F m -3 m	4.214; 4.214; 4.214 90; 90; 90	74.831	Kedesdy, H.; Drukalsky, A. X-Ray Diffraction Studies of the Solid State Reaction in the Ni O - Zn O System Journal of the American Chemical Society, 1954, 76, 5941-5946
4124787	CIF	Ni0.6 O Zn0.4	F m -3 m	4.219; 4.219; 4.219 90; 90; 90	75.098	Kedesdy, H.; Drukalsky, A. X-Ray Diffraction Studies of the Solid State Reaction in the Ni O - Zn O System Journal of the American Chemical Society, 1954, 76, 5941-5946
4111968	CIF	Mg O	F m -3 m	4.227; 4.227; 4.227 90; 90; 90	75.526	H. Gijs Schimmel; Jacques Huot; Laurent C. Chapon; Frans D. Tichelaar; Fokko M. Mulder Hydrogen Cycling of Niobium and Vanadium Catalyzed Nanostructured Magnesium Journal of the American Chemical Society, 2005, 127, 14348-14354
4124020	CIF	Ga H Si Sr	P 3 m 1	4.1881; 4.1881; 5.0025 90; 90; 120	75.989	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124013	CIF	D Ga Ge Sr	P 3 m 1	4.2221; 4.2221; 4.9691 90; 90; 120	76.712	Evans, M.J.; Garcia-Garcia, F.J.; Holland, G.P.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4121376	CIF	Co0.6 Mo1.4 N2	P 63/m m c	2.85176; 2.85176; 10.98618 90; 90; 120	77.375	Bingfei Cao; Gabriel M. Veith; Joerg C. Neuefeind; Radoslav R. Adzic; Peter G. Khalifah Mixed Close-Packed Cobalt Molybdenum Nitrides as Non-noble Metal Electrocatalysts for the Hydrogen Evolution Reaction Journal of the American Chemical Society, 2013, 135, 19186-19192
4121377	CIF	Co0.6 Mo1.4 N2	P 63/m m c	2.85148; 2.85148; 10.98899 90; 90; 120	77.38	Bingfei Cao; Gabriel M. Veith; Joerg C. Neuefeind; Radoslav R. Adzic; Peter G. Khalifah Mixed Close-Packed Cobalt Molybdenum Nitrides as Non-noble Metal Electrocatalysts for the Hydrogen Evolution Reaction Journal of the American Chemical Society, 2013, 135, 19186-19192
4124666	CIF	O Pb	P 4/n m m :1	3.947; 3.947; 4.988 90; 90; 90	77.707	Moore, W.J.; Pauling, L. The crystal structures of the tetragonal monoxides of lead, tin, palladium, and platinum Journal of the American Chemical Society, 1941, 63, 1392-1394
4124647	CIF	Rh Te	P 63/m m c	3.99; 3.99; 5.66 90; 90; 120	78.036	Geller, S. The Crystal Structures of Rh Te and Rh Te2 Journal of the American Chemical Society, 1955, 77, 2641-2644
4123997	CIF	D2 Ga2 Sr	P -3 m 1	4.3932; 4.3932; 4.699 90; 90; 120	78.541	Bjoerling, T.; Haeussermann, U. Polyanionic hydrides from polar intermetallics Ae E2 (Ae = Ca, Sr, Ba; E = Al, Ga, In) Journal of the American Chemical Society, 2006, 128, 817-824
4124021	CIF	Ga Ge H Sr	P 3 m 1	4.2502; 4.2502; 5.0207 90; 90; 120	78.544	Evans, M.J.; Haeussermann, U.; Holland, G.P.; Garcia-Garcia, F.J. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124661	CIF	O2 S Tm2	P -3 m 1	3.747; 3.747; 6.538 90; 90; 120	79.496	Eick, H. The preparation, lattice parameters and some chemical properties of the rare earth mono-thio oxides Journal of the American Chemical Society, 1958, 80, 43-44
1010977	CIF	O Pb	P 4/n m m :1	3.99; 3.99; 5.01 90; 90; 90	79.8	Dickinson, R G; Friauf, J B The crystal structure of tetragonal lead monoxide Journal of the American Chemical Society, 1924, 46, 2457-2462
4124638	CIF	Na Ni O2	C 1 2/m 1	5.33; 2.86; 5.59 90; 110.5; 90	79.816	Dyer, L.D.; Borie, B.S.; Smith, G.P. Alkali metal-nickel oxides of the type M Ni O2 Journal of the American Chemical Society, 1954, 76, 1499-1503
4105685	CIF HKL	Cu O	C 1 2/c 1	4.6809; 3.4176; 5.122 90; 99.784; 90	80.747	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4124631	CIF	Na O2	P n n m	4.26; 5.54; 3.44 90; 90; 90	81.185	Carter, G.F.; Templeton, D.H. Polymorphism of sodium superoxide Journal of the American Chemical Society, 1953, 75, 5247-5249
4105682	CIF HKL	Cu O	C 1 2/c 1	4.649; 3.4382; 5.187 90; 98.64; 90	81.97	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4124014	CIF	Ba D Ga Si	P 3 m 1	4.2776; 4.2776; 5.1948 90; 90; 120	82.319	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124713	CIF	U	C m c m	2.852; 5.865; 4.945 90; 90; 90	82.715	Jacob, C.W.; Warren, B.E. The crystalline structure of uranium Journal of the American Chemical Society, 1937, 59, 2588-2591
4124019	CIF	Ca Ga H Sn	P 3 m 1	4.3852; 4.3852; 4.9679 90; 90; 120	82.734	Evans, M.J.; Holland, G.P.; Haeussermann, U.; Garcia-Garcia, F.J. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
1011031	CIF	C Si	F -4 3 m	4.358; 4.358; 4.358 90; 90; 90	82.8	Burdick, C L; Owen, E A The Atomic Structure of Carborundum Determined by X-Rays Journal of the American Chemical Society, 1918, 40, 1749-1759
4124712	CIF	U	C m c m	2.858; 5.876; 4.955 90; 90; 90	83.212	Jacob, C.W.; Warren, B.E. The crystalline structure of uranium Journal of the American Chemical Society, 1937, 59, 2588-2588
4102405	CIF	La2 O3	P 63/m m c	3.957; 3.95715; 6.138 90; 90; 120	83.24	Cao Wang; Ming-qiu Tan; Chun-mu Feng; Zhi-feng Ma; Shuai Jiang; Zhu-an Xu; Guang-han Cao; Kazuyuki Matsubayashi; Yoshiya Uwatoko La2Co2Se2O3: A Quasi-Two-Dimensional Mott Insulator with Unusual Cobalt Spin State and Possible Orbital Ordering Journal of the American Chemical Society, 2010, 132, 7069-7073
4124015	CIF	Ba D Ga Ge	P 3 m 1	4.3344; 4.3344; 5.1895 90; 90; 120	84.433	Evans, M.J.; Garcia-Garcia, F.J.; Holland, G.P.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124023	CIF	Ba Ga H Si	P 3 m 1	4.3015; 4.3015; 5.2703 90; 90; 120	84.451	Evans, M.J.; Holland, G.P.; Haeussermann, U.; Garcia-Garcia, F.J. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
1010914	CIF	Al2 O3	R -3 c :R	5.12; 5.12; 5.12 55.28; 55.28; 55.28	84.5	Pauling, L; Hendricks, S B Crystal Structures of Hematite and Corundum Journal of the American Chemical Society, 1925, 47, 781-790
1011131	CIF	H4 N2 O3	P m -3 m	4.4; 4.4; 4.4 90; 90; 90	85.2	Hendricks, S B; Posnjak, E; Kracek, F C Molecular rotation in the solid state. The variation of the crystal structure of ammonium nitrate with temperature Journal of the American Chemical Society, 1932, 54, 2766-2786
4123998	CIF	Ba D2 Ga2	P -3 m 1	4.5286; 4.5286; 4.8991 90; 90; 120	87.011	Bjoerling, T.; Haeussermann, U. Polyanionic hydrides from polar intermetallics Ae E2 (Ae = Ca, Sr, Ba; E = Al, Ga, In) Journal of the American Chemical Society, 2006, 128, 817-824
4126741	CIF	Fe2 O4.846 Yb	P -1	3.4659; 3.4659; 8.3694 90; 90; 120	87.068	Nicoud, Sarah; Huvé, Marielle; Hernandez, Olivier; Pautrat, Alain; Duttine, Mathieu; Wattiaux, Alain; Colin, Claire; Kabbour, Houria; Mentré, Olivier Comprehensive Study of Oxygen Storage in YbFe2O4+x (x ≤ 0.5): Unprecedented Coexistence of FeOn Polyhedra in One Single Phase. Journal of the American Chemical Society, 2017
4124024	CIF	Ba Ga Ge H	P 3 m 1	4.3758; 4.3758; 5.2687 90; 90; 120	87.367	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124660	CIF	O2 S Sm2	P -3 m 1	3.8934; 3.8934; 6.717 90; 90; 120	88.179	Eick, H. The preparation, lattice parameters and some chemical properties of the rare earth mono-thio oxides Journal of the American Chemical Society, 1958, 80, 43-44
4124022	CIF	Ga H Sn Sr	P 3 m 1	4.4829; 4.4829; 5.1912 90; 90; 120	90.348	Evans, M.J.; Haeussermann, U.; Garcia-Garcia, F.J.; Holland, G.P. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4103059	CIF	Fe1.13 S0.05 Te0.95	P 4/n m m :2	3.8159; 3.8159; 6.246 90; 90; 90	90.949	Pawel Zajdel; Ping-Yen Hsieh; Efrain E. Rodriguez; Nicholas P. Butch; Jeff D. Magill; Johnpierre Paglione; Peter Zavalij; Matthew R. Suchomel; Mark A. Green Phase Separation and Suppression of the Structural and Magnetic Transitions in Superconducting Doped Iron Tellurides, Fe1+xTe1-ySy Journal of the American Chemical Society, 2010, 132, 13000-13007
4102703	CIF	Fe1.095 Te	P 4/n m m :2	3.8139; 3.8139; 6.2631 90; 90; 90	91.102	Efrain E. Rodriguez; Peter Zavalij; Ping-Yen Hsieh; Mark A. Green Iodine as an Oxidant in the Topotactic Deintercalation of Interstitial Iron in Fe1+xTe Journal of the American Chemical Society, 2010, 132, 10006-10008
4102702	CIF	Fe1.12 Te	P 4/n m m :2	3.8197; 3.8197; 6.2587 90; 90; 90	91.315	Efrain E. Rodriguez; Peter Zavalij; Ping-Yen Hsieh; Mark A. Green Iodine as an Oxidant in the Topotactic Deintercalation of Interstitial Iron in Fe1+xTe Journal of the American Chemical Society, 2010, 132, 10006-10008
4124662	CIF	Nd2 O2 S	P -3 m 1	3.946; 3.946; 6.79 90; 90; 120	91.562	Eick, H. The preparation, lattice parameters and some chemical properties of the rare earth mono-thio oxides Journal of the American Chemical Society, 1958, 80, 43-44
4124016	CIF	Ba D Ga Sn	P 3 m 1	4.559; 4.559; 5.298 90; 90; 120	95.363	Evans, M.J.; Holland, G.P.; Garcia-Garcia, F.J.; Haeussermann, U. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4124620	CIF	Am F2 K O2	R -3 m :R	6.78; 6.78; 6.78 36.25; 36.25; 36.25	97.511	Asprey, L.B.; Zachariasen, W.H.; Ellinger, F.H. Preparation, identification and crystal structure of a pentavalent americium compound, K Am O2 F2 Journal of the American Chemical Society, 1954, 76, 5235-5237
4121515	CIF	Li2 O	F m -3 m	4.6124; 4.6124; 4.6124 90; 90; 90	98.125	David, W. I. F.; Jones, M. O.; Gregory, D. H.; Jewell, C. M.; Johnson, S. R.; Walton, A.; Edwards, P. P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4121514	CIF	Li2 O	F m -3 m	4.614; 4.614; 4.614 90; 90; 90	98.23	David, William I. F.; Jones, Martin O.; Gregory, Duncan H.; Jewell, Catherine M.; Johnson, Simon R.; Walton, Allan; Edwards, Peter P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4124025	CIF	Ba Ga H Sn	P 3 m 1	4.5914; 4.5914; 5.4257 90; 90; 120	99.055	Evans, M.J.; Holland, G.P.; Haeussermann, U.; Garcia-Garcia, F.J. Polyanionic gallium hydrides from Al B2-type precursors Ae Ga E (Ae = Ca, Sr, Ba; E = Si, Ge, Sn) Journal of the American Chemical Society, 2008, 130, 12139-12147
4107198	CIF	C Ca F K O3	P -6 m 2	5.0968; 5.0968; 4.4553 90; 90; 120	100.23	Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials Journal of the American Chemical Society, 2011, 133, 20001-20007
9009782	CIF	Fe2 O3	R -3 c :R	5.42; 5.42; 5.42 55.28; 55.28; 55.28	100.236	Pauling, L.; Hendricks, S. B. Crystal structures of hematite and corundum Journal of the American Chemical Society, 1925, 47, 781-790
9017518	CIF	Fe O3	R 3 c :R	5.43; 5.43; 5.43 55.28; 55.28; 55.28	100.792	Pauling, L.; Hendricks, S. The Structure of Hematite Journal of the American Chemical Society, 1925, 47, 781-790
1011240	CIF	Fe2 O3	R -3 c :R	5.43; 5.43; 5.43 55.28; 55.28; 55.28	100.8	Pauling, L; Hendricks, S B The Structure of Hematite Journal of the American Chemical Society, 1925, 47, 781-790
4124622	CIF	C2 La	I 4/m m m	3.934; 3.934; 6.572 90; 90; 90	101.711	Atoji, M.; Daane, A.H.; Gschneidner, K.A.jr.; Rundle, R.E.; Spedding, F.H. The structures of lanthanum dicarbide and sesquicarbide by X-ray and neutron diffraction Journal of the American Chemical Society, 1958, 80, 1804-1808
1010205	CIF	Ba F6 Si	R -3 m :R	4.75; 4.75; 4.75 97.97; 97.97; 97.97	103.7	Hoard, J L; Vincent, W B Structures of Complex Fluorides. Barium Fluorosilicate and Barium Fluorogermanate Journal of the American Chemical Society, 1940, 62, 3126-3129
1010993	CIF	Mo S2	P 63/m m c	3.15; 3.15; 12.3 90; 90; 120	105.7	Dickinson, R G; Pauling, L The Crystal Structure of Molybdenite Journal of the American Chemical Society, 1923, 45, 1466-1471
4124687	CIF	Am Cl O	P 4/n m m :1	4; 4; 6.78 90; 90; 90	108.48	Templeton, D.H.; Dauben, C.H. Crystal Structures of Americium Compounds Journal of the American Chemical Society, 1953, 75, 4560-4562
4124670	CIF	Re Si	P 21 3	4.775; 4.775; 4.775 90; 90; 90	108.873	McNees, R.A.; Searcy, A.W. The Crystal Structure of Rhenium Monosilicide Journal of the American Chemical Society, 1955, 77, 5290-5291
1010206	CIF	Ba F6 Ge	R -3 m :R	4.83; 4.83; 4.83 98.02; 98.02; 98.02	109	Hoard, J L; Vincent, W B Structures of Complex Fluorides. Barium Fluorosilicate and Barium Fluorogermanate Journal of the American Chemical Society, 1940, 62, 3126-3129
1000044	CIF	Ca O	F m -3 m	4.799; 4.799; 4.799 90; 90; 90	110.5	Primak, W; Kaufman, H; Ward, R X-Ray Diffraction Studies of Systems Involved in the Preparation of Alkaline Earth Sulfide and Selenide Phosphors Journal of the American Chemical Society, 1948, 70, 2043-2046
4127852	CIF	B4.27 K O3	P -6 2 m	6.072; 6.072; 3.469 90; 90; 120	110.764	Kambe, Tetsuya; Hosono, Reina; Imaoka, Shotaro; Kuzume, Akiyoshi; Yamamoto, Kimihisa Solution Phase Mass Synthesis of 2D Atomic Layer with Hexagonal Boron Network. Journal of the American Chemical Society, 2019, 141, 12984-12988
4111783	CIF	Ag Sb Te2	P 4/m m m	4.2898; 4.2898; 6.0667 90; 90; 90	111.64	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4132332	CIF	Ir Si	P 21/n 1 1	5.5573; 3.221; 6.278 90; 90; 90	112.38	Mitchell Warden, Hillary E.; Fredrickson, Daniel C. Frustrated and Allowed Structural Transitions: The Theory-Guided Discovery of the Modulated Structure of IrSi. Journal of the American Chemical Society, 2019
4107199	CIF	C F K O3 Sr	P -6 m 2	5.2598; 5.2598; 4.6956 90; 90; 120	112.5	Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials Journal of the American Chemical Society, 2011, 133, 20001-20007
4124659	CIF	F3 Mo	R -3 c :R	5.666; 5.666; 5.666 54.72; 54.72; 54.72	112.803	la Valle, D.E.; Steele, R.M.; Wilkinson, M.K.; Yakel, H.L.jr. The preparation and crystal structure of molybdenum(III) fluoride Journal of the American Chemical Society, 1960, 82, 2433-2434
4124680	CIF	N U	F m -3 m	4.88; 4.88; 4.88 90; 90; 90	116.214	Rundle, R.E.; Wilson, A.S.; Baenziger, N.C.; McDonald, R.A. The structures of the carbides, nitrides and oxides of uranium Journal of the American Chemical Society, 1948, 70, 99-105
4107201	CIF	C F O3 Rb Sr	P -6 m 2	5.3; 5.3; 4.79 90; 90; 120	116.525	Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials Journal of the American Chemical Society, 2011, 133, 20001-20007
4113922	CIF	Ba Fe2 Ho O5	P m m m	3.932787; 3.918529; 7.56186 90; 90; 90	116.534	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4105298	CIF	Cu Se2	P n n m	5.0252; 6.1941; 3.7447 90; 90; 90	116.56	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4113924	CIF	Ba Fe2 Ho O5	P m m m	3.93355; 3.92896; 7.57777 90; 90; 90	117.113	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113932	CIF	Ba Fe2 Nd O5	P m m m	3.96584; 3.95339; 7.64046 90; 90; 90	119.791	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113101	CIF	Ba Pt	P 63/m m c	5.057; 5.057; 5.42 90; 90; 120	120.04	Andrey Karpov; Jürgen Nuss; Ulrich Wedig; Martin Jansen Covalently Bonded [Pt]-Chains in BaPt: Extension of the Zintl-Klemm Concept to Anionic Transition Metals? Journal of the American Chemical Society, 2004, 126, 14123-14128
4111786	CIF	Ag0.67 Pb0.67 Sb0.67 Te2	P 4/m m m	4.3963; 4.3963; 6.2173 90; 90; 90	120.16	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4113934	CIF	Ba Fe2 Nd O5	P m m m	3.969451; 3.958035; 7.64849 90; 90; 90	120.167	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113937	CIF	Ba Fe2 Nd O5	P m m m	3.97079; 3.96456; 7.6583 90; 90; 90	120.56	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4113939	CIF	Ba Fe2 Nd O5	P m m m	3.97431; 3.96949; 7.66813 90; 90; 90	120.972	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
1010928	CIF	C Ca O3	R -3 c RS	6.36; 6.36; 6.36 46.1; 46.1; 46.1	121.9	Elliott, N A Redetermination of the Carbon - Oxygen Distance in Calcite and the Nitrogen - Oxygen Distance in Sodium Nitrate Journal of the American Chemical Society, 1937, 59, 1380-1382
4124783	CIF	Al2 O	F m -3 m	4.98; 4.98; 4.98 90; 90; 90	123.506	Hoch, M.; Johnston, H.L. Formation, Stability and Crystal Structure of the Solid Aluminium Suboxides. Al2 O and Al O Journal of the American Chemical Society, 1954, 76, 2560-2561
4118243	CIF	Ca D Ge Ni	P 4/n m m :2	3.999502; 3.999502; 7.75966 90; 90; 90	124.124	Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping Journal of the American Chemical Society, 2012, 134, 11687-11694
4118242	CIF	Ca Ge H Mn0.05 Ni0.95	P 4/n m m :2	4.00062; 4.00062; 7.77622 90; 90; 90	124.458	Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping Journal of the American Chemical Society, 2012, 134, 11687-11694
4118244	CIF	Ca Ge H Ni	P 4/n m m :2	4.00379; 4.00379; 7.76501 90; 90; 90	124.476	Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping Journal of the American Chemical Society, 2012, 134, 11687-11694
1011029	CIF	N Na O3	R -3 c :R	6.32; 6.32; 6.32 47.25; 47.25; 47.25	124.5	Elliott, N A Redetermination of the Carbon - Oxygen Distance in Calcite and the Nitrogen - Oxygen Distance in Sodium Nitrate Journal of the American Chemical Society, 1937, 59, 1380-1382
4118241	CIF	Ca Ge H Mn0.1 Ni0.9	P 4/n m m :2	3.9995; 3.9995; 7.80056 90; 90; 90	124.778	Xiaofeng Liu; Satoru Matsuishi; Satoru Fujitsu; Toru Ishigaki; Takashi Kamiyama; Hideo Hosono Layered Hydride CaNiGeH with a ZrCuSiAs-type Structure: Crystal Structure, Chemical Bonding, and Magnetism Induced by Mn Doping Journal of the American Chemical Society, 2012, 134, 11687-11694
4124011	CIF	H1.3 Li1.7 N	F m -3 m	4.9996; 4.9996; 4.9996 90; 90; 90	124.97	David, W.I.F.; Gregory, D.H.; Jones, M.O.; Jewell, C.M.; Johnson, S.R.; Edwards, P.P.; Walton, A. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4124010	CIF	H1.46 Li1.54 N	F m -3 m	5.0207; 5.0207; 5.0207 90; 90; 90	126.559	David, W.I.F.; Jones, M.O.; Gregory, D.H.; Johnson, S.R.; Jewell, C.M.; Walton, A.; Edwards, P.P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
1010101	CIF	F6 Ge K2	P -3 m 1	5.62; 5.62; 4.65 90; 90; 120	127.2	Hoard, J L; Vincent, W B Structures of Complex Fluorides. Potassium Hexafluogermanate and Ammonium Hexafluogermanate Journal of the American Chemical Society, 1939, 61, 2849-2852
4109804	CIF HKL	O7.9 Tc4	P 1 21/c 1	5.68908; 4.75461; 5.51948 90; 121.453; 90	127.361	Efrain E. Rodriguez; Frederic Poineau; Anna Llobet; Alfred P. Sattelberger; Joydeep Bhattacharjee; Umesh V. Waghmare; Thomas Hartmann; Anthony K. Cheetham Structural Studies of TcO2 by Neutron Powder Diffraction and First-Principles Calculations Journal of the American Chemical Society, 2007, 129, 10244-10248
4124108	CIF	O2 Tc	P 1 21/c 1	5.68908; 4.75461; 5.51948 90; 121.453; 90	127.361	Rodriguez, E.E.; Poineau, F.; Llobet, A.; Sattelberger, A.P.; Bhattacharjee, J.; Waghmare, U.V.; Hartmann, T.; Cheetham, A.K. Structural studies of Tc O2 by neutron powder diffraction and first-principles calculation Journal of the American Chemical Society, 2007, 129, 10244-10248
4124663	CIF	O Sm	F m -3 m	5.032; 5.032; 5.032 90; 90; 90	127.415	Ellinger, F.H. The crystal structure of samarium metal and of samarium monoxide Journal of the American Chemical Society, 1953, 75, 5650-5650
4124009	CIF	H1.61 Li1.39 N	F m -3 m	5.0418; 5.0418; 5.0418 90; 90; 90	128.161	David, W.I.F.; Jones, M.O.; Jewell, C.M.; Gregory, D.H.; Johnson, S.R.; Walton, A.; Edwards, P.P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4121280	CIF	C Cs F O3 Pb	P -6 m 2	5.3888; 5.3888; 5.1071 90; 90; 120	128.44	Guohong Zou; Ling Huang; Ning Ye; Chensheng Lin; Wendan Cheng; Hui Huang CsPbCO3F: A Strong Second-Harmonic Generation Material Derived from Enhancement via p-π Interaction Journal of the American Chemical Society, 2013, 135, 18560-18566
4124644	CIF	O2 Pa	F m -3 m	5.05; 5.05; 5.05 90; 90; 90	128.788	Elson, R.; Zachariasen, W.H.; Sellers, P.A.; Fried, S. The tetravalent and pentavalent states of protactinium Journal of the American Chemical Society, 1950, 72, 5791-5791
4124008	CIF	H1.77 Li1.23 N	F m -3 m	5.0628; 5.0628; 5.0628 90; 90; 90	129.769	David, W.I.F.; Jewell, C.M.; Gregory, D.H.; Jones, M.O.; Johnson, S.R.; Walton, A.; Edwards, P.P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
1008156	CIF	F2 Xe	I 4/m m m	4.315; 4.315; 6.99 90; 90; 90	130.1	Levy, H A; Agron, P A The Crystal and Molecular Structure of Xenon Difluoride by Neutron Diffraction Journal of the American Chemical Society, 1963, 85, 241-242
4124682	CIF	F2 Xe	I 4/m m m	4.315; 4.315; 6.99 90; 90; 90	130.148	Siegel, S.; Gebert, E. Crystallographic studies of Xe F2 and Xe F4 Journal of the American Chemical Society, 1963, 85, 240-240
4124006	CIF	H1.92 Li1.08 N	F m -3 m	5.0713; 5.0713; 5.0713 90; 90; 90	130.424	David, W.I.F.; Jones, M.O.; Johnson, S.R.; Gregory, D.H.; Jewell, C.M.; Edwards, P.P.; Walton, A. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4124649	CIF	Ba Co O3	P 63/m m c	5.59; 5.59; 4.82 90; 90; 120	130.437	Gushee, B.E.; Katz, L.; Ward, R. The preparation of a barium cobalt oxide and other phases with similar structures Journal of the American Chemical Society, 1957, 79, 5601-5603
4116439	CIF	B H6 N	P m n 21	5.395; 4.887; 4.986 90; 90; 90	131.46	Wim T. Klooster; Thomas F. Koetzle; Per E. M. Siegbahn; Thomas B. Richardson; Robert H. Crabtree Study of the N-H...H-B Dihydrogen Bond Including the Crystal Structure of BH3NH3 by Neutron Diffraction Journal of the American Chemical Society, 1999, 121, 6337-6343
4109372	CIF	Co0.012 H2 Ni0.988 O2	C 1 2/m 1	4.8834; 2.9197; 9.243 90; 88.82; 90	131.76	Montse Casas-Cabanas; Jesús Canales-Vázquez; Juan Rodríguez-Carvajal; M. Rosa Palacín Deciphering the Structural Transformations during Nickel Oxyhydroxide Electrode Operation Journal of the American Chemical Society, 2007, 129, 5840-5842
4111788	CIF	Ag0.25 Pb1.5 Sb0.25 Te2	P 4/m m m	4.5377; 4.5377; 6.4173 90; 90; 90	132.14	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4111790	CIF	Ag0.19 Pb1.62 Sb0.19 Te2	P 4/m m m	4.5453; 4.5453; 6.428 90; 90; 90	132.8	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4111792	CIF	Ag0.13 Pb1.75 Sb0.13 Te2	P 4/m m m	4.5538; 4.5538; 6.4404 90; 90; 90	133.56	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4101558	CIF	?	P 4/n m m :2	3.96358; 3.96358; 8.51222 90; 90; 90	133.727	Kamihara, Yoichi; Hiramatsu, Hidenori; Hirano, Masahiro; Kawamura, Ryuto; Yanagi, Hiroshi; Kamiya, Toshio; Hosono, Hideo Iron-based layered superconductor: LaOFeP. Journal of the American Chemical Society, 2006, 128, 10012-10013
4124665	CIF	Nb3 Os	P m -3 n	5.121; 5.121; 5.121 90; 90; 90	134.296	Geller, S.; Goldstein, R.; Matthias, B.T. Some new intermetallic compounds with the beta-wolfram structure Journal of the American Chemical Society, 1955, 77, 1502-1504
4124664	CIF	Ir Nb3	P m -3 n	5.131; 5.131; 5.131 90; 90; 90	135.085	Geller, S.; Matthias, B.T.; Goldstein, R. Some new intermetallic compounds with the beta-wolfram structure Journal of the American Chemical Society, 1955, 77, 1502-1504
4124614	CIF	Cu2 O3 Sr	P m m n :2	3.8833; 10.6202; 3.2791 90; 90; 90	135.235	Azuma, M.; Yoshida, H.; Saito, T.; Yamada, T.; Takano, M. Pressure-induced buckling of spin ladder in Sr Cu2 O3 Journal of the American Chemical Society, 2004, 126, 8244-8246
1100027	CIF	O Sr	F m -3 m	5.1396; 5.1396; 5.1396 90; 90; 90	135.8	Primak, W; Kaufman, H; Ward, R X-Ray Diffraction Studies of Systems Involved in the Preparation of Alkaline Earth Sulfide and Selenide Phosphors Journal of the American Chemical Society, 1948, 70, 2043-2046
4124518	CIF	Li0.026 O2 Ti	I 41/a m d :2	3.7919; 3.7919; 9.4973 90; 90; 90	136.557	Wagemaker, M.; van Well, A.A.; Kearley, G.J.; Mutka, H.; Mulder, F.M. Multiple Li positions inside oxygen octahedra in lithiated Ti O2 anatase Journal of the American Chemical Society, 2003, 125, 840-848
4128069	CIF	C10.51 Cl O4	P m -3 m	5.1525; 5.1525; 5.1525 90; 90; 90	136.79	Yang, Chen-Kai; Chen, Wang-Nan; Ding, Yan-Ting; Wang, Jing; Rao, Yin; Liao, Wei-Qiang; Xie, Yongfa; Zou, Wennan; Xiong, Ren-Gen Directional Intermolecular Interactions for Precise Molecular Design of a High- T<sub>c</sub> Multiaxial Molecular Ferroelectric. Journal of the American Chemical Society, 2019, 141, 1781-1787
4124641	CIF	N2 S2	P 1 21/c 1	4.485; 3.767; 8.452 90; 106.43; 90	136.966	Cohen, M.J.; Mikulski, C.M.; Garito, A.F.; Heeger, A.J.; MacDiarmid, A.G.; Saran, M.S.; Kleppinger, J. Solid state polymerization of S2 N2 to (SN)x Journal of the American Chemical Society, 1976, 98, 3844-3848
4124630	CIF	Ge Nb3	P m -3 n	5.168; 5.168; 5.168 90; 90; 90	138.028	Carpenter, J.H.; Searcy, A.W. Preparation, Identification and Chemical Properties of the Niobium Germanides Journal of the American Chemical Society, 1956, 78, 2079-2081
4124654	CIF	B H6 N	I 4 m m	5.255; 5.255; 5.048 90; 90; 90	139.401	Hughes, E.W. The Crystal Structure of Ammonia-Borane, H3 N B H3 Journal of the American Chemical Society, 1956, 78, 502-503
1008129	CIF	Br D4 N	P 4/n m m :1	5.826; 5.826; 4.136 90; 90; 90	140.4	Levy, H A; Peterson, S W Neutron Diffraction Determination of the Crystal Structure of Ammonium Bromide in Four Phases Journal of the American Chemical Society, 1953, 75, 1536-1542
4124692	CIF	F6 Ge Rb2	P -3 m 1	5.82; 5.82; 4.79 90; 90; 120	140.512	Vincent, W.B.; Hoard, J.L. Structures of Complex Fluorides. Rubidium Hexafluorogermanate Journal of the American Chemical Society, 1942, 64, 1233-1234
4124520	CIF	Li0.59 O2 Ti	I m m a	3.8141; 4.0771; 9.042 90; 90; 90	140.607	Wagemaker, M.; Kearley, G.J.; van Well, A.A.; Mutka, H.; Mulder, F.M. Multiple Li positions inside oxygen octahedra in lithiated Ti O2 anatase Journal of the American Chemical Society, 2003, 125, 840-848
4103157	CIF	F2 N2 O4 Xe	P -1	4.5822; 5.0597; 6.2761 79.17; 88.454; 81.083	141.189	Matthew D. Moran; David S. Brock; Hélène P. A. Mercier; Gary J. Schrobilgen Xe3OF3+, a Precursor to a Noble-Gas Nitrate; Syntheses and Structural Characterizations of FXeONO2, XeF2.HNO3, and XeF2.N2O4 Journal of the American Chemical Society, 2010, 132, 13823-13839
4124519	CIF	Li0.51 O2 Ti	I m m a	3.8186; 4.0842; 9.0656 90; 90; 90	141.386	Wagemaker, M.; Kearley, G.J.; van Well, A.A.; Mutka, H.; Mulder, F.M. Multiple Li positions inside oxygen octahedra in lithiated Ti O2 anatase Journal of the American Chemical Society, 2003, 125, 840-848
1010102	CIF	F6 Ge H8 N2	P -3 m 1	5.85; 5.85; 4.775 90; 90; 120	141.5	Hoard, J L; Vincent, W B Ytructures of Complex Fluorides. Potassium Hexafluogermanate and Ammonium Hexafluogermanate Journal of the American Chemical Society, 1939, 61, 2849-2852
4124781	CIF	O2 Tb	F m -3 m	5.213; 5.213; 5.213 90; 90; 90	141.665	Gruen, D.M.; Koehler, W.C.; Katz, J.J. Higher Oxides of the Lanthanide Elements. Terbium Dioxide Journal of the American Chemical Society, 1951, 73, 1475-1479
4107570	CIF	As Fe La O	P 4/n m m :2	4.03533; 4.03533; 8.7409 90; 90; 90	142.336	Yoichi Kamihara; Takumi Watanabe; Masahiro Hirano; Hideo Hosono Iron-Based Layered Superconductor La[O1-xFx]FeAs (x = 0.05-0.12) with Tc = 26 K Journal of the American Chemical Society, 2008, 130, 3296-3297
1010929	CIF	Cu Fe S2	F -4 3 m	5.228; 5.228; 5.228 90; 90; 90	142.9	Burdick, C L; Ellis, J H The Crystal Structure of Chalcopyrite Determined by X-Rays Journal of the American Chemical Society, 1917, 39, 2519-2525
4124514	CIF	N2 S Zr2	P 63/m m c	3.611; 3.611; 12.818 90; 90; 120	144.746	Stoltz, C.; Sirchio, S.A.; Ramesha, K.; Gonen, Z.S.; Eichhorn, B.W.; Salamanca-Riba, L.; Gopalakrishnan, J. Topochemical anion metathesis routes to the Zr2 N2 S phases and the Na2 S and A Cl derivatives (A = Na, K, Rb) Journal of the American Chemical Society, 2003, 125, 4285-4292
4124629	CIF	Ge2 Nb	P 62 2 2	4.966; 4.966; 6.781 90; 90; 120	144.823	Carpenter, J.H.; Searcy, A.W. Preparation, identification and chemical properties of the niobium germanides Journal of the American Chemical Society, 1956, 78, 2079-2081
4124684	CIF	H2 Yb	F m -3 m	5.26; 5.26; 5.26 90; 90; 90	145.532	Warf, J.C.; Hardcastle, K. A higher hydride of ytterbium Journal of the American Chemical Society, 1961, 83, 2206-2207
4123983	CIF	Sn Ta3	P m -3 n	5.276; 5.276; 5.276 90; 90; 90	146.864	Geller, S.; Goldstein, R.; Matthias, B.T. Some new intermetallic compounds with the beta.-wolfram structure Journal of the American Chemical Society, 1955, 77, 1502-1504
4103660	CIF	Ca H2	P n m a	5.9696; 3.6022; 6.8336 90; 90; 90	146.95	David A. Lang; Julia V. Zaikina; Derek D. Lovingood; Thomas E. Gedris; Susan E. Latturner Ca2LiC3H: A New Complex Carbide Hydride Phase Grown in Metal Flux Journal of the American Chemical Society, 2010, 132, 17523-17530
4124782	CIF	O1.81 Tb	F m -3 m	5.286; 5.286; 5.286 90; 90; 90	147.7	Guth, D.; Eyring, L. The Terbium Oxides. I. Dissociation Pressure Measurements. X-Ray and Differential Thermal Analyses Journal of the American Chemical Society, 1954, 76, 5242-5244
4120252	CIF	Ag0.87 Ca0.86 Nd0.14 Sb	P 63 m c	4.6931; 4.6931; 7.753 90; 90; 120	147.88	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4120253	CIF	Ag0.88 Ca0.83 Sb Sm0.17	P 63 m c	4.7008; 4.7008; 7.759 90; 90; 120	148.48	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4120249	CIF	Ag0.92 Ca0.89 La0.11 Sb	P 63 m c	4.7029; 4.7029; 7.7921 90; 90; 120	149.25	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4120250	CIF	Ag0.9 Ca0.84 Ce0.16 Sb	P 63 m c	4.7023; 4.7023; 7.7951 90; 90; 120	149.27	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4120251	CIF	Ag0.86 Ca0.87 Pr0.14 Sb	P 63 m c	4.7057; 4.7057; 7.788 90; 90; 120	149.35	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4124685	CIF	Na2 O2	P -6 2 m	6.22; 6.22; 4.47 90; 90; 120	149.768	Tallman, R.L.; Margrave, J.L.; Bailey, S.W. The crystal structure of sodium peroxide Journal of the American Chemical Society, 1957, 79, 2979-2980
4124007	CIF	H1.6 Li1.4 N	F m -3 m	5.318; 5.318; 5.318 90; 90; 90	150.399	David, W.I.F.; Gregory, D.H.; Jones, M.O.; Jewell, C.M.; Walton, A.; Johnson, S.R.; Edwards, P.P. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4117452	CIF HKL	N2 Np	F m -3 m	5.32356; 5.32356; 5.32356 90; 90; 90	150.871	G. W. Chinthaka Silva; Philippe F. Weck; Eunja Kim; Charles B. Yeamans; Gary S. Cerefice; Alfred P. Sattelberger; Kenneth R. Czerwinski Crystal and Electronic Structures of Neptunium Nitrides Synthesized Using a Fluoride Route Journal of the American Chemical Society, 2012, 134, 3111-3119
1011079	CIF	H4 N2 O3	P n m m :1	4.928; 5.438; 5.732 90; 90; 90	153.6	West, C. D. The crystal structure of rhombic ammonium nitrate Journal of the American Chemical Society, 1932, 54, 2256-2260
1011133	CIF	H4 N2 O3	P m m n :1	5.75; 5.45; 4.96 90; 90; 90	155.4	Hendricks, S B; Posnjak, E; Kracek, F C Molecular rotation in the solid state. The variation of the crystal structure of ammonium nitrate with temperature Journal of the American Chemical Society, 1932, 54, 2766-2786
4120528	CIF	As2 Ca0.73 Fe Pr0.27	P 1 21/m 1	3.9163; 3.8953; 10.311 90; 90.788; 90	157.28	Yakita, Hiroyuki; Ogino, Hiraku; Okada, Tomoyuki; Yamamoto, Akiyasu; Kishio, Kohji; Tohei, Tetsuya; Ikuhara, Yuichi; Gotoh, Yoshito; Fujihisa, Hiroshi; Kataoka, Kunimitsu; Eisaki, Hiroshi; Shimoyama, Jun-Ichi A New Layered Iron Arsenide Superconductor: (Ca,Pr)FeAs2. Journal of the American Chemical Society, 2014, 136, 846-849
4124613	CIF	Cu2 O3 Sr	C m m m	3.9313; 11.5629; 3.4926 90; 90; 90	158.764	Azuma, M.; Yoshida, H.; Saito, T.; Yamada, T.; Takano, M. Pressure-induced buckling of spin ladder in Sr Cu2 O3 Journal of the American Chemical Society, 2004, 126, 8244-8246
4124624	CIF	Mo S2	R 3 m :H	3.171; 3.171; 18.34499 90; 90; 120	159.75	Bell, R.E.; Herfert, R.E. Preparation and characterization of a new crystalline form of molybdenum bisulfide Journal of the American Chemical Society, 1957, 79, 3351-3354
4104917	CIF	Si	F d -3 m :2	5.43088; 5.43088; 5.43088 90; 90; 90	160.181	May Nyman; Mark A. Rodriguez; Lauren E. Shea-Rohwer; James E. Martin; Paula P. Provencio Highly Versatile Rare Earth Tantalate Pyrochlore Nanophosphors Journal of the American Chemical Society, 2009, 131, 11652-11653
4124925	CIF	As2 Ca Co1.87	I 4/m m m	3.9927; 3.9927; 10.3133 90; 90; 90	164.411	Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel; Yaroslavtsev, Alexander A.; Cao, Huibo; Thompson, Corey M.; Kovnir, Kirill; Menushenkov, Alexey P.; Chernikov, Roman V.; Garlea, V. Ovidiu; Shatruk, Michael A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca). Journal of the American Chemical Society, 2016, 138, 2724-2731
1010092	CIF	H4 N2 O3	P -4	5.74; 5.74; 5 90; 90; 90	164.7	Hendricks, S B; Posnjak, E; Kracek, F C Molecular Rotation in the Solid State. The Variation of the Crystal Structure of Ammonium Nitrate with Temperature Journal of the American Chemical Society, 1932, 54, 2766-2786
4124127	CIF	Li7.5 O8 P0.5 Si1.5	P 1 21/m 1	5.10536; 6.11225; 5.29671 90; 90.3692; 90	165.282	Deng, Yue; Eames, Christopher; Chotard, Jean-Noël; Lalère, Fabien; Seznec, Vincent; Emge, Steffen; Pecher, Oliver; Grey, Clare P.; Masquelier, Christian; Islam, M. Saiful Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4-Li3PO4 Solid Electrolytes. Journal of the American Chemical Society, 2015, 137, 9136-9145
4124924	CIF	As2 Ca0.9 Co1.906 Eu0.1	I 4/m m m	3.9984; 3.9984; 10.3696 90; 90; 90	165.781	Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel; Yaroslavtsev, Alexander A.; Cao, Huibo; Thompson, Corey M.; Kovnir, Kirill; Menushenkov, Alexey P.; Chernikov, Roman V.; Garlea, V. Ovidiu; Shatruk, Michael A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca). Journal of the American Chemical Society, 2016, 138, 2724-2731
4124926	CIF	As2 Ca0.845 Co1.888 La0.155	I 4/m m m	4.0018; 4.0018; 10.3726 90; 90; 90	166.111	Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel; Yaroslavtsev, Alexander A.; Cao, Huibo; Thompson, Corey M.; Kovnir, Kirill; Menushenkov, Alexey P.; Chernikov, Roman V.; Garlea, V. Ovidiu; Shatruk, Michael A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca). Journal of the American Chemical Society, 2016, 138, 2724-2731
1010991	CIF	Cl Cu	F -4 3 m	5.501; 5.501; 5.501 90; 90; 90	166.5	Wyckoff, R W G; Posnjak, E The Crystal Structures of the Cuprous Halides Journal of the American Chemical Society, 1922, 44, 30-36
1010849	CIF	H4 O7 Pb5		5.93; 4.65; 6.36 90; 105.78; 90	168.8	Clark, G L; Tyler, W P On Lead Oxides. II. Hydrous, Normal and Active Lead Monoxides Journal of the American Chemical Society, 1939, 61, 58-65
4135376	CIF	C H F0 Na O4 Zn	P 1 c 1	3.3823; 5.453; 9.2505 90; 96.88; 90	169.385	Peng, Guang; Lin, Chensheng; Ye, Ning NaZnCO3(OH): A High-Performance Carbonate Ultraviolet Nonlinear Optical Crystal Derived from KBe2BO3F2 Journal of the American Chemical Society, 2020
4123953	CIF	Cd3 Mg	P 63/m m c	6.2335; 6.2335; 5.0449 90; 90; 120	169.765	Edwards, D.A.; Wallace, W.E.; Craig, R.S. Magnesium-cadmium alloys. IV. The cadmium-rich alloys; some lattice parameters and phase relationships between 25 and 300 C. Structure of Mg Cd3 Journal of the American Chemical Society, 1952, 52, 5256-5262
4128030	CIF	Hg Li O4 P	P -4 21 m	4.5946; 4.5946; 8.0512 90; 90; 90	169.96	Wu, Bao-Lin; Hu, Chun-Li; Mao, Fei-Fei; Tang, Ru-Ling; Mao, Jiang-Gao Highly Polarizable Hg<sup>2+</sup> Induced a Strong Second Harmonic Generation Signal and Large Birefringence in LiHgPO<sub>4</sub>. Journal of the American Chemical Society, 2019, 141, 10188-10192
4124689	CIF	F4 Xe	P 1 21/n 1	5.05; 5.922; 5.771 90; 99.6; 90	170.171	Templeton, D.H.; Zalkin, A.; Williamson, S.M.; Forrester, J.D. Crystal and molecular structure of xenon tetrafluoride Journal of the American Chemical Society, 1963, 85, 242-242
4102045	CIF	As0.5 Li0.5 Se	F m -3 m	5.557; 5.557; 5.557 90; 90; 90	171.6	Tarun K. Bera; Joon I. Jang; Jung-Hwan Song; Christos D. Malliakas; Arthur J. Freeman; John B. Ketterson; Mercouri G. Kanatzidis Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study Journal of the American Chemical Society, 2010, 132, 3484-3495
4102048	CIF	As Li Se2	P 1	5.55073; 5.58029; 5.57706 92.72; 90.8322; 91.516	172.471	Tarun K. Bera; Joon I. Jang; Jung-Hwan Song; Christos D. Malliakas; Arthur J. Freeman; John B. Ketterson; Mercouri G. Kanatzidis Soluble Semiconductors AAsSe2 (A = Li, Na) with a Direct-Band-Gap and Strong Second Harmonic Generation: A Combined Experimental and Theoretical Study Journal of the American Chemical Society, 2010, 132, 3484-3495
4123984	CIF	Ba Ni S2	P 4/n m m :2	4.43; 4.43; 8.893 90; 90; 90	174.524	Grey, I.E.; Steinfink, H. Crystal structure and properties of barium nickel sulfide, a square-pyramidal nickel(II) compound Journal of the American Chemical Society, 1970, 92, 5093-5095
4130845	CIF	C8 H6 O4	P -1	5.0384; 5.3623; 7.006 71.993; 76.093; 87.198	174.67	Karothu, Durga Prasad; Weston, James; Desta, Israel Tilahun; Naumov, Panče Shape-Memory and Self-Healing Effects in Mechanosalient Molecular Crystals. Journal of the American Chemical Society, 2016, 138, 13298-13306
4103659	CIF	C3 H Ca2 Li	P 4/m b m	6.8236; 6.8236; 3.7518 90; 90; 90	174.689	David A. Lang; Julia V. Zaikina; Derek D. Lovingood; Thomas E. Gedris; Susan E. Latturner Ca2LiC3H: A New Complex Carbide Hydride Phase Grown in Metal Flux Journal of the American Chemical Society, 2010, 132, 17523-17530
4130843	CIF	C8 H6 O4	P -1	5.0374; 5.3641; 7.0068 72.004; 76.098; 87.219	174.73	Karothu, Durga Prasad; Weston, James; Desta, Israel Tilahun; Naumov, Panče Shape-Memory and Self-Healing Effects in Mechanosalient Molecular Crystals. Journal of the American Chemical Society, 2016, 138, 13298-13306
4123952	CIF	Cd Mg3	P 63/m m c	6.313; 6.313; 5.074 90; 90; 120	175.127	Edwards, D.A.; Craig, R.S.; Wallace, W.E. Magnesium-cadmium alloys. IV. The cadmium-rich alloys; some lattice parameters and phase relationships between 25 and 300 C. Structure of Mg Cd3 Journal of the American Chemical Society, 1952, 74, 5256-5262
4105296	CIF	Cu3 Se2	P -4 21 m	6.469; 6.469; 4.203 90; 90; 90	175.9	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4124655	CIF	C2 Th	C 1 2/c 1	6.53; 4.24; 6.56 90; 104; 90	176.233	Hunt, E.B.; Rundle, R.E. The structure of thorium dicarbide by X-ray and neutron diffraction Journal of the American Chemical Society, 1951, 73, 4777-4781
4124511	CIF	O5 V2	P m m n :1	11.498; 3.545; 4.345 90; 90; 90	177.104	Petkov, V.; Trikalitis, P.N.; Bozin, E.S.; Billinge, S.J.L.; Vogt, T.; Kanatzidis, M.G. Structure of V2 O5 * n(H2 O) xerogel solved by the atomic pair distribution function technique Journal of the American Chemical Society, 2002, 124, 10157-10162
4109719	CIF	C4 Co Sc3	I m m m	3.3935; 4.3687; 11.9851 90; 90; 90	177.68	Benjamin Rohrmoser; Georg Eickerling; Manuel Presnitz; Wolfgang Scherer; Volker Eyert; Rolf-Dieter Hoffmann; Ute Ch. Rodewald; Christian Vogt; Rainer Pöttgen Experimental Electron Density of the Complex Carbides Sc3[Fe(C2)2] and Sc3[Co(C2)2] Journal of the American Chemical Society, 2007, 129, 9356-9365
4124927	CIF	As2 Co2 Eu	I 4/m m m	3.929; 3.929; 11.512 90; 90; 90	177.71	Tan, Xiaoyan; Fabbris, Gilberto; Haskel, Daniel; Yaroslavtsev, Alexander A.; Cao, Huibo; Thompson, Corey M.; Kovnir, Kirill; Menushenkov, Alexey P.; Chernikov, Roman V.; Garlea, V. Ovidiu; Shatruk, Michael A Transition from Localized to Strongly Correlated Electron Behavior and Mixed Valence Driven by Physical or Chemical Pressure in ACo2As2 (A = Eu and Ca). Journal of the American Chemical Society, 2016, 138, 2724-2731
4130844	CIF	C8 H6 O4	P -1	3.7793; 6.4791; 7.404 82.942; 81.006; 88.982	177.71	Karothu, Durga Prasad; Weston, James; Desta, Israel Tilahun; Naumov, Panče Shape-Memory and Self-Healing Effects in Mechanosalient Molecular Crystals. Journal of the American Chemical Society, 2016, 138, 13298-13306
4109720	CIF	C4 Fe Sc3	I m m m	3.3689; 4.3818; 12.0959 90; 90; 90	178.56	Benjamin Rohrmoser; Georg Eickerling; Manuel Presnitz; Wolfgang Scherer; Volker Eyert; Rolf-Dieter Hoffmann; Ute Ch. Rodewald; Christian Vogt; Rainer Pöttgen Experimental Electron Density of the Complex Carbides Sc3[Fe(C2)2] and Sc3[Co(C2)2] Journal of the American Chemical Society, 2007, 129, 9356-9365
4123272	CIF	F3 Nb2 O2	P -1	5.1791; 5.7043; 6.8911 108.669; 109.922; 90.332	179.82	Tran, T. Thao; Gooch, Melissa; Lorenz, Bernd; Litvinchuk, Alexander P.; Sorolla, 2nd, Maurice G; Brgoch, Jakoah; Chu, Paul C. W.; Guloy, Arnold M. Nb2O2F3: A Reduced Niobium (III/IV) Oxyfluoride with a Complex Structural, Magnetic, and Electronic Phase Transition. Journal of the American Chemical Society, 2015, 137, 636-639
4105297	CIF HKL	Cu3 Se2	P -4 21 m	6.66; 6.66; 4.102 90; 90; 90	181.9	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4124784	CIF	Al O	F m -3 m	5.67; 5.67; 5.67 90; 90; 90	182.284	Hoch, M.; Johnston, H.L. Formation, Stability and Crystal Structure of the Solid Aluminium Suboxides. Al2 O and Al O Journal of the American Chemical Society, 1954, 76, 2560-2561
4122597	CIF	F10 Na Y3	P m -3 m	5.675; 5.675; 5.675 90; 90; 90	182.767	Zalkin, A.; Templeton, D.H. The crystal structures of yttrium fluoride and related compounds Journal of the American Chemical Society, 1953, 75, 2453-2458
4124488	CIF	La3 Li Mn O8 Sr	I 4/m m m	3.80292; 3.80292; 12.6881 90; 90; 90	183.498	Burley, J.C.; Battle, P.D.; Gallon, D.J.; Sloan, J.; Grey, C.P.; Rosseinsky, M.J. Magnetism and structural chemistry of the n=1 Ruddlesden-Popper phases La4 Li Mn O8 and La3 Sr Li Mn O8 Journal of the American Chemical Society, 2002, 124, 620-628
4101920	CIF	Cu0.15 Ga0.05 La0.198 Ni0.8 O4.232 Pr1.802	I 4/m m m	3.8245; 3.8245; 12.5592 90; 90; 90	183.7	Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ Journal of the American Chemical Society, 2010, 132, 2385-2392
5900025	CIF	C H6 Cl N	P 4/m n c	6.04; 6.04; 5.05 90; 90; 90	184.23	J. Am. Chem. Soc., 1946, 68, 1970
4101919	CIF	Cu0.21 Ga0.05 La0.198 Ni0.74 O4.21 Pr1.802	I 4/m m m	3.8333; 3.8333; 12.554 90; 90; 90	184.47	Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ Journal of the American Chemical Society, 2010, 132, 2385-2392
4110688	CIF	Cu3.42 Mn O2 S3 Sr2	P 4/m m m	4.0217; 4.0217; 11.418 90; 90; 90	184.676	Zoltán A. Gál; Oliver J. Rutt; Catherine F. Smura; Timothy P. Overton; Nicolas Barrier; Simon J. Clarke; Joke Hadermann Structural Chemistry and Metamagnetism of an Homologous Series of Layered Manganese Oxysulfides Journal of the American Chemical Society, 2006, 128, 8530-8540
4124778	CIF	Ce F O	F m -3 m	5.703; 5.703; 5.703 90; 90; 90	185.486	Baenziger, N.C.; Popov, A.I.; Knudson, G.E.; Holden, J.R. Unit Cell Dimensions of Some Rare Earth Oxyfluorides Journal of the American Chemical Society, 1954, 76, 4734-4735
4101921	CIF	Cu0.22 Ga0.05 La Ni0.73 O4.208 Pr	I 4/m m m	3.836; 3.836; 12.611 90; 90; 90	185.57	Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ Journal of the American Chemical Society, 2010, 132, 2385-2392
4124487	CIF	La4 Li Mn O8	I 4/m m m	3.78709; 3.78709; 12.9561 90; 90; 90	185.817	Burley, J.C.; Battle, P.D.; Gallon, D.J.; Sloan, J.; Grey, C.P.; Rosseinsky, M.J. Magnetism and structural chemistry of the n=1 Ruddlesden-Popper phases La4 Li Mn O8 and La3 Sr Li Mn O8 Journal of the American Chemical Society, 2002, 124, 620-628
4127821	CIF	B Na2 P2	P n m a	9.5672; 3.2014; 6.104 90; 90; 90	186.96	Woo, Katherine E.; Wang, Jian; Mark, Justin; Kovnir, Kirill Directing Boron-Phosphorus Bonds in Crystalline Solid: Oxidative Polymerization of P═B═P Monomers into 1D Chains. Journal of the American Chemical Society, 2019, 141, 13017-13021
4101922	CIF	Cu0.23 Ga0.05 La0.198 Ni0.72 O4.176 Pr1.802	I 4/m m m	3.8557; 3.8557; 12.6765 90; 90; 90	188.45	Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ Journal of the American Chemical Society, 2010, 132, 2385-2392
4124679	CIF	O4 Sr2 U	I 4/m m m	3.87; 3.87; 12.74 90; 90; 90	190.806	Randall, J. The preparation of some ternary oxides of the platinum metals Journal of the American Chemical Society, 1959, 81, 2629-2629
4124705	CIF	F3 Y	P n m a	6.353; 6.85; 4.393 90; 90; 90	191.175	Zalkin, A.; Templeton, D.H. The crystal structure of Y F3 and related compounds Journal of the American Chemical Society, 1953, 75, 2453-2458
4101923	CIF	Cu0.21 Ga0.05 La0.198 Ni0.74 O4.152 Pr1.802	I 4/m m m	3.8746; 3.8746; 12.7384 90; 90; 90	191.2	Masatomo Yashima; Nuansaeng Sirikanda; Tatsumi Ishihara Crystal Structure, Diffusion Path, and Oxygen Permeability of a Pr2NiO4- Based Mixed Conductor (Pr0.9La0.1)2(Ni0.74Cu0.21Ga0.05)O4+δ Journal of the American Chemical Society, 2010, 132, 2385-2392
4119771	CIF HKL	C2 N2 Zn	P n -3 m :2	5.7707; 5.7707; 5.7707 90; 90; 90	192.17	Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2 Journal of the American Chemical Society, 2013, 135, 7621-7628
4127882	CIF	Ba F Mn0.5 Te	P 4/n m m :1	4.4704; 4.4704; 9.634 90; 90; 90	192.53	Chen, Haijie; McClain, Rebecca; He, Jiangang; Zhang, Chi; Olding, Jack N.; Dos Reis, Roberto; Bao, Jin-Ke; Hadar, Ido; Spanopoulos, Ioannis; Malliakas, Christos D.; He, Yihui; Chung, Duck Young; Kwok, Wai-Kwong; Weiss, Emily A.; Dravid, Vinayak P.; Wolverton, Christopher; Kanatzidis, Mercouri G. Antiferromagnetic Semiconductor BaFMn<sub>0.5</sub>Te with Unique Mn Ordering and Red Photoluminescence. Journal of the American Chemical Society, 2019, 141, 17421-17430
4124657	CIF	Si Th	P b n m	5.89; 7.88; 4.15 90; 90; 90	192.615	Jacobson, E.L.; Tharp, A.G.; Freeman, R.D.; Searcy, A.W. Preparation, Identification and Chemical Properties of the Thorium Silicides Journal of the American Chemical Society, 1956, 78, 4850-4852
4105291	CIF HKL	Cu0.5 In0.5 Se	F -4 3 m	5.7817; 5.7817; 5.7817 90; 90; 90	193.27	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4115497	CIF	Te Zr	P n m a	7.3915; 3.7723; 6.9434 90; 90; 90	193.6	Gissur Örlygsson; Bernd Harbrecht Structure, Properties, and Bonding of ZrTe (MnP Type), a Low-Symmetry, High-Temperature Modification of ZrTe (WC Type) Journal of the American Chemical Society, 2001, 123, 4168-4173
4105293	CIF HKL	Cu In Se	F -4 3 m	5.7886; 5.7886; 5.7886 90; 90; 90	193.964	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4114004	CIF	C4 H16 B2 N2	P -1	5.833; 6.029; 6.24 80.372; 81.533; 65.942	196.8	Cory A. Jaska; Karen Temple; Alan J. Lough; Ian Manners Transition Metal-Catalyzed Formation of Boron-Nitrogen Bonds: Catalytic Dehydrocoupling of Amine-Borane Adducts to Form Aminoboranes and Borazines Journal of the American Chemical Society, 2003, 125, 9424-9434
1010076	CIF	Br Cu	F -4 3 m	5.82; 5.82; 5.82 90; 90; 90	197.1	Wyckoff, R W G; Posnjak, E The Crystal Structures of the Cuprous Halides Journal of the American Chemical Society, 1922, 44, 30-36
4101578	CIF	B4 Cu Li6 O10	P 1	4.8131; 6.4288; 7.0223 83.369; 71.623; 73.364	197.5	Pan, Shilie; Smit, Jared P; Watkins, Byron; Marvel, Michael R; Stern, Charlotte L; Poeppelmeier, Kenneth R Synthesis, crystal structure, and nonlinear optical properties of Li6CuB4O10: a congruently melting compound with isolated [CuB4O10]6- units. Journal of the American Chemical Society, 2006, 128, 11631-11634
4112987	CIF	B6 Cr H16	P -1	4.3898; 5.694; 9.023 105.192; 93.81; 111.102	199.79	Dean M. Goedde; Gregory S. Girolami A New Class of CVD Precursors to Metal Borides: Cr(B3H8)2 and Related Octahydrotriborate Complexes Journal of the American Chemical Society, 2004, 126, 12230-12231
1010083	CIF	Cl4 K2 Pt	P 4/m m m	6.99; 6.99; 4.13 90; 90; 90	201.8	Dickinson, R G The Crystal Structures of Potassium Chloroplatinate and of Potassium and Ammonium Chloropalladates Journal of the American Chemical Society, 1922, 44, 2404-2411
4124780	CIF	Ca0.5 S Sr0.5	F m -3 m	5.868; 5.868; 5.868 90; 90; 90	202.055	Primak, W.; Kaufman, H.; Ward, R. X-ray diffraction studies of systems involved in the preparation of alkaline earth sulfide and selenide phosphors Journal of the American Chemical Society, 1948, 70, 2043-2046
1010082	CIF	Cl4 K2 Pd	P 4/m m m	7.04; 7.04; 4.1 90; 90; 90	203.2	Dickinson, R G The Crystal Structures of Potassium Chloroplatinate and of Potassium and Ammonium Chloropalladates Journal of the American Chemical Society, 1922, 44, 2404-2411
4124086	CIF	C6 Co D3 N6	P -3 1 m	6.41294; 6.41294; 5.71973 90; 90; 120	203.714	Goodwin, A.L.; Dove, M.T.; Tucker, M.G.; Keen, D.A.; Evans, J.S.O.; Peters, L. Argentophilicity-dependent colossal thermal expansion in extended Prussian blue analogues Journal of the American Chemical Society, 2008, 130, 9660-9661
4123007	CIF	As2 Ba0.52 Fe2 K0.48	I 4/m m m	3.90675; 3.90675; 13.37425 90; 90; 90	204.127	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4123004	CIF	As2 Ba0.32 Fe2 K0.68	I 4/m m m	3.88324; 3.88324; 13.53814 90; 90; 90	204.149	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4123005	CIF	As2 Ba Fe2	I 4/m m m	3.961; 3.961; 13.02 90; 90; 90	204.3	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4123003	CIF	As2 Ba0.83 Fe2 K0.17	I 4/m m m	3.94518; 3.94518; 13.13219 90; 90; 90	204.395	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4123006	CIF	As2 Ba0.84 Fe2 K0.16	I 4/m m m	3.94518; 3.94518; 13.13219 90; 90; 90	204.395	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4117906	CIF	K0.8 Ni2 Se2	I 4/m m m	3.8922; 3.8922; 13.523 90; 90; 90	204.863	James R. Neilson; Tyrel M. McQueen Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2 Journal of the American Chemical Society, 2012, 134, 7750-7757
4117904	CIF	K0.95 Ni2 Se2	I 4/m m m	3.9061; 3.9061; 13.4278 90; 90; 90	204.876	James R. Neilson; Tyrel M. McQueen Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2 Journal of the American Chemical Society, 2012, 134, 7750-7757
4117903	CIF	K Ni2 Se2	I 4/m m m	3.9089; 3.9089; 13.412281 90; 90; 90	204.933	James R. Neilson; Tyrel M. McQueen Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2 Journal of the American Chemical Society, 2012, 134, 7750-7757
4117905	CIF	K0.9 Ni2 Se2	I 4/m m m	3.9018; 3.9018; 13.469 90; 90; 90	205.053	James R. Neilson; Tyrel M. McQueen Bonding, Ion Mobility, and Rate-Limiting Steps in Deintercalation Reactions with ThCr2Si2-type KNi2Se2 Journal of the American Chemical Society, 2012, 134, 7750-7757
4119770	CIF HKL	C2 N2 Zn	P n -3 m :2	5.89986; 5.899858; 5.899858 90; 90; 90	205.364	Saul H. Lapidus; Gregory J. Halder; Peter J. Chupas; Karena W. Chapman Exploiting High Pressures to Generate Porosity, Polymorphism, And Lattice Expansion in the Nonporous Molecular Framework Zn(CN)2 Journal of the American Chemical Society, 2013, 135, 7621-7628
4124708	CIF	C2 N2 Zn	P -4 3 m	5.9002; 5.9002; 5.9002 90; 90; 90	205.4	Hoskins, B.F.; Robson, R. Design and construction of a class of scaffolding-like materials comprising infinite polymeric frameworks of 3Dlinked molecular rods. A reappraisal of the Zn (C N)2 and Cd (C N)2 structures and the synthesis and structure of the diamond-related frame Journal of the American Chemical Society, 1990, 112, 1546-1554
4123008	CIF	As2 Fe2 K	I 4/m m m	3.849; 3.849; 13.867 90; 90; 90	205.44	Zaikina, Julia V.; Batuk, Maria; Abakumov, Artem M.; Navrotsky, Alexandra; Kauzlarich, Susan M. Facile Synthesis of Ba1-xKxFe2As2 Superconductors via Hydride Route. Journal of the American Chemical Society, 2014, 141121132150009
4128800	CIF	Li2.33 P Si0.17	F m -3 m	5.91566; 5.91566; 5.91566 90; 90; 90	207.019	Strangmüller, Stefan; Eickhoff, Henrik; Müller, David; Klein, Wilhelm; Raudaschl-Sieber, Gabriele; Kirchhain, Holger; Sedlmeier, Christian; Baran, Volodymyr; Senyshyn, Anatoliy; Deringer, Volker L.; van Wüllen, Leo; Gasteiger, Hubert A.; Fässler, Thomas F Fast Ionic Conductivity in the Most Lithium-Rich Phosphidosilicate Li<sub>14</sub>SiP<sub>6</sub>. Journal of the American Chemical Society, 2019, 141, 14200-14209
4116140	CIF	C3 H4 O4	P -1	5.1604; 5.3319; 8.1838 108.083; 101.28; 95.23	207.11	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4128799	CIF	Li2.33 P Si0.17	F m -3 m	5.9253; 5.9253; 5.9253 90; 90; 90	208.03	Strangmüller, Stefan; Eickhoff, Henrik; Müller, David; Klein, Wilhelm; Raudaschl-Sieber, Gabriele; Kirchhain, Holger; Sedlmeier, Christian; Baran, Volodymyr; Senyshyn, Anatoliy; Deringer, Volker L.; van Wüllen, Leo; Gasteiger, Hubert A.; Fässler, Thomas F Fast Ionic Conductivity in the Most Lithium-Rich Phosphidosilicate Li<sub>14</sub>SiP<sub>6</sub>. Journal of the American Chemical Society, 2019, 141, 14200-14209
4113701	CIF	C8 H10 O4	P -1	5.7888; 5.8066; 6.7136 105.021; 105.843; 92.465	208.1	F. Albert Cotton; James P. Donahue; Carlos A. Murillo Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry Journal of the American Chemical Society, 2003, 125, 5436-5450
4106277	CIF	H2.8 N1.12 O4 Ti1.86	I m m m	3.7926; 18.458; 2.9774 90; 90; 90	208.43	Sergey N. Britvin; Andriy Lotnyk; Lorenz Kienle; Sergey V. Krivovichev; Wulf Depmeier Layered Hydrazinium Titanate: Advanced Reductive Adsorbent and Chemical Toolkit for Design of Titanium Dioxide Nanomaterials Journal of the American Chemical Society, 2011, 133, 9516-9525
4124790	CIF	F4 K La	F m -3 m	5.931; 5.931; 5.931 90; 90; 90	208.633	Zachariasen, W.H. Double Fluorides of Potassium or Sodium with Uranium, Thorium or Lanthanum Journal of the American Chemical Society, 1948, 70, 2147-2151
4124779	CIF	Ca0.25 S Sr0.75	F m -3 m	5.937; 5.937; 5.937 90; 90; 90	209.267	Primak, W.; Kaufman, H.; Ward, R. X-Ray Diffraction Studies of Systems Involved in the Preparation of Alkaline Earth Sulfide and Selenide Phosphors Journal of the American Chemical Society, 1948, 70, 2043-2046
4128798	CIF	Li2.33 P Si0.17	F m -3 m	5.93927; 5.93927; 5.93927 90; 90; 90	209.507	Strangmüller, Stefan; Eickhoff, Henrik; Müller, David; Klein, Wilhelm; Raudaschl-Sieber, Gabriele; Kirchhain, Holger; Sedlmeier, Christian; Baran, Volodymyr; Senyshyn, Anatoliy; Deringer, Volker L.; van Wüllen, Leo; Gasteiger, Hubert A.; Fässler, Thomas F Fast Ionic Conductivity in the Most Lithium-Rich Phosphidosilicate Li<sub>14</sub>SiP<sub>6</sub>. Journal of the American Chemical Society, 2019, 141, 14200-14209
4113794	CIF	H4 N2 Te Zn	P 1 21 1	4.2222; 6.9057; 7.3031 90; 98.928; 90	210.36	Xiaoying Huang; Jing Li; Yong Zhang; Angelo Mascarenhas From 1D Chain to 3D Network: Tuning Hybrid II-VI Nanostructures and Their Optical Properties Journal of the American Chemical Society, 2003, 125, 7049-7055
4123970	CIF	O14.994 Rh4.998	R -3 m :H	9.6517; 9.6517; 2.6096 90; 90; 120	210.529	Stitzer, K.E.; El Abed, A.; zur Loye, H.C.; Darriet, J. Growth of Sr6 Rh5 O15 single crystals from high-temperature solutions: structure determination using the traditional 3-D and the 4-D superspace group methods and magnetic measurements on oriented single crystals Journal of the American Chemical Society, 2001, 123, 8790-8796
4113700	CIF	C8 H10 O4	P -1	5.709; 5.7192; 6.8962 93.476; 108.286; 94.946	212.08	F. Albert Cotton; James P. Donahue; Carlos A. Murillo Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry Journal of the American Chemical Society, 2003, 125, 5436-5450
4107348	CIF	Ga5 Mn2	P 4/m b m	8.859; 8.859; 2.7094 90; 90; 90	212.64	Sang-Hwan Kim; Magnus Boström; Dong-Kyun Seo Two-Dimensional Superdegeneracy and Structure-Magnetism Correlations in Strong Ferromagnet, Mn2Ga5 Journal of the American Chemical Society, 2008, 130, 1384-1391
4116149	CIF	C3 H4 O4	P -1	5.1626; 5.3452; 8.4162 108.516; 100.603; 94.954	213.84	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4117647	CIF	Au3 Ge Sr	P 4/n m m :2	6.249; 6.249; 5.5104 90; 90; 90	215.18	Qisheng Lin; John D Corbett Formation of Nets of Corner-Shared Bicapped Gold Squares in SrAu3Ge: How a BaAl4- Type Derivative Reconciles Fewer Valence Electrons and the Origin of Its Uniaxial Negative Thermal Expansion Journal of the American Chemical Society, 2012, 134, 4877-4884
4124789	CIF	F1.998 K0.666 Th0.333	F m -3 m	5.994; 5.994; 5.994 90; 90; 90	215.353	Zachariasen, W.H. Double Fluorides of Potassium or Sodium with Uranium, Thorium or Lanthanum Journal of the American Chemical Society, 1948, 70, 2147-2151
4117646	CIF	Au3 Ge Sr	P 4/n m m :2	6.2638; 6.2638; 5.5082 90; 90; 90	216.12	Qisheng Lin; John D Corbett Formation of Nets of Corner-Shared Bicapped Gold Squares in SrAu3Ge: How a BaAl4- Type Derivative Reconciles Fewer Valence Electrons and the Origin of Its Uniaxial Negative Thermal Expansion Journal of the American Chemical Society, 2012, 134, 4877-4884
4117645	CIF	Au3 Ge Sr	P 4/n m m :2	6.2741; 6.2741; 5.4944 90; 90; 90	216.28	Qisheng Lin; John D Corbett Formation of Nets of Corner-Shared Bicapped Gold Squares in SrAu3Ge: How a BaAl4- Type Derivative Reconciles Fewer Valence Electrons and the Origin of Its Uniaxial Negative Thermal Expansion Journal of the American Chemical Society, 2012, 134, 4877-4884
1011076	CIF	Cl2 Hg2	I 4/m m m	4.47; 4.47; 10.89 90; 90; 90	217.6	Havighurst, R J Parameters in crystal structure. The mercurous halides Journal of the American Chemical Society, 1926, 48, 2113-2130
4129049	CIF	Mn O3.11 Y	P n m a	5.6452; 7.3942; 5.2218 90; 90; 90	217.97	Todd, Paul K.; Neilson, James R. Selective Formation of Yttrium Manganese Oxides through Kinetically Competent Assisted Metathesis Reactions. Journal of the American Chemical Society, 2019, 141, 1191-1195
4106785	CIF HKL	D Rb	F m -3 m	6.02553; 6.02553; 6.02553 90; 90; 90	218.769	Henrik Fahlquist; Dag Noréus; Samantha Callear; William I. F. David; Björn C. Hauback Two New Cluster Ions, Ga[GaH3]45- with a Neopentane Structure in Rb8Ga5H15 and [GaH2]nn- with a Polyethylene Structure in Rbn(GaH2)n, Represent a New Class of Compounds with Direct Ga-Ga Bonds Mimicking Common Hydrocarbons Journal of the American Chemical Society, 2011, 133, 14574-14577
1010380	CIF	F2 H K	I 4/m c m	5.67; 5.67; 6.81 90; 90; 90	218.9	Helmholz, L; Rogers, M T A Redetermination of the Fluorine - Fluorine Distance in Potassium Bifluoride Journal of the American Chemical Society, 1939, 61, 2590-2592
1010084	CIF	Cl4 H8 N2 Pd	P 4/m m m	7.21; 7.21; 4.26 90; 90; 90	221.5	Dickinson, R G The Crystal Structures of Potassium Chloroplatinate and of Potassium and Ammonium Chloropalladates Journal of the American Chemical Society, 1922, 44, 2404-2411
5000164	CIF	C4 H8 O2	P 1 21/n 1	5.715; 6.458; 6.131 90; 99.89; 90	222.92	Koritsanszky, T.; Strumpel, M. K.; Buschmann, J.; Luger, P.; Hansen, N. K.; Pichon-Pesme, V. A study of the anomeric effect on an electronic scale: the electron density of 1,4-dioxane and trans-2,5-dichloro-1,4-dioxane Journal of the American Chemical Society, 1991, 113, 9148-9154
4110681	CIF	C2 H6 N4 O2	P 1 21/c 1	3.6221; 6.8322; 9.1294 90; 99.298; 90	222.96	Shinbyoung Ahn; Fang Guo; Benson M. Kariuki; Kenneth D. M. Harris Abundant Polymorphism in a System with Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide Journal of the American Chemical Society, 2006, 128, 8441-8452
4111782	CIF	Ag Sb Te2	P m -3 m	6.0667; 6.0667; 6.0667 90; 90; 90	223.28	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4124538	CIF	Na O3 Sb	P n m a	5.43835; 7.66195; 5.38201 90; 90; 90	224.26	Mizoguchi, H.; Woodward, P.M.; Byeon Song-Ho; Parise, J.B. Polymorphism in Na Sb O3: structure and bonding in metal oxides Journal of the American Chemical Society, 2004, 126, 3175-3184
4120134	CIF	Na2 Sn5 Zn	P 61 2 2	6.451; 6.451; 6.237 90; 90; 120	224.78	Saskia Stegmaier; Sung-Jin Kim; Alexander Henze; Thomas F. Fässler Tetrahedral Framework Structures: Polymorphic Phase Transition with Reorientation of Hexagonal Helical Channels in the Zintl Compound Na~2~ZnSn~5~ and its Relation to Na~5~Zn~2+<i>x</i>~Sn~10-<i>x</i>~ Journal of the American Chemical Society, 2013, 135, 10654-10663
4135458	CIF	Bi2 Mo	I 4/m c m	6.4155; 6.4155; 5.488 90; 90; 90	225.88	Altman, Alison B.; Tamerius, Alexandra D.; Koocher, Nathan Z.; Meng, Yue; Pickard, Chris J.; Walsh, James P. S.; Rondinelli, James M.; Jacobsen, Steven D.; Freedman, Danna E. Computationally Directed Discovery of MoBi2 Journal of the American Chemical Society, 2020
4124541	CIF	La0.58 O3 Ti	P m m a	5.4276; 7.6947; 5.4126 90; 90; 90	226.05	Garcia-Martin, S.; Alario-Franco, M.A.; Rodriguez-Carvajal, J.; Ehrenberg, H.; Amador, U. Crystal structure and microstructure of some La2/3-x Li3x Ti O3 oxides: an example of the complementary use of electron diffraction and microscopy and synchrotron X-ray diffraction to study complex materials Journal of the American Chemical Society, 2004, 126, 3587-3596
4128819	CIF	Fe4 N0.48 S0.24 Se4	I 4/m m m	3.8528; 3.8528; 15.233 90; 90; 90	226.12	Sun, Ruijin; Jin, Shifeng; Gu, Lin; Zhang, Qinghua; Huang, Qingzhen; Ying, Tianping; Peng, YiRan; Deng, Jun; Yin, Zhiping; Chen, Xiaolong Intercalating Anions between Terminated Anion Layers: Unusual Ionic S-Se Bonds and Hole-Doping Induced Superconductivity in S<sub>0.24</sub>(NH<sub>3</sub>)<sub>0.26</sub>Fe<sub>2</sub>Se<sub>2</sub>. Journal of the American Chemical Society, 2019, 141, 13849-13857
1011239	CIF	Cu I	F -4 3 m	6.1; 6.1; 6.1 90; 90; 90	227	Wyckoff, R W G; Posnjak, E The crystal structures of the cuprous halides Journal of the American Chemical Society, 1922, 44, 30-36
4124540	CIF	La0.606 Li0.183 O3 Ti	P m m a	5.4353; 7.6942; 5.4366 90; 90; 90	227.36	Garcia-Martin, S.; Alario-Franco, M.A.; Ehrenberg, H.; Rodriguez-Carvajal, J.; Amador, U. Crystal structure and microstructure of some La2/3-x Li3x Ti O3 oxides: an example of the complementary use of electron diffraction and microscopy and synchrotron X-ray diffraction to study complex materials Journal of the American Chemical Society, 2004, 126, 3587-3596
4124542	CIF	La0.62 Li0.18 O3 Ti	P 1 1 2/m	5.4311; 5.4279; 7.7216 90; 90; 90.157	227.628	Garcia-Martin, S.; Alario-Franco, M.A.; Amador, U.; Ehrenberg, H.; Rodriguez-Carvajal, J. Crystal structure and microstructure of some La2/3-x Li3x Ti O3 oxides: an example of the complementary use of electron diffraction and microscopy and synchrotron X-ray diffraction to study complex materials Journal of the American Chemical Society, 2004, 126, 3587-3596
4112724	CIF	Sb Ti2	I 4/m m m	3.9546; 3.9546; 14.611 90; 90; 90	228.5	Shahab Derakhshan; Abdeljalil Assoud; Katja M. Kleinke; Enkhtsetseg Dashjav; Xiangyun Qiu; Simon J. L. Billinge; Holger Kleinke Planar Nets of Ti Atoms Comprising Squares and Rhombs in the New Binary Antimonide Ti2Sb Journal of the American Chemical Society, 2004, 126, 8295-8302
4124646	CIF	Ba3 O9 Sr Ta2	P -3 m 1	5.95; 5.95; 7.47 90; 90; 120	229.026	Galasso, F.; Katz, L.; Barrante, J.R. Alkaline earth-tantalum-oxygen phases including the crystal structure of an ordered perovskite compound, Ba3 Sr Ta2 O9 Journal of the American Chemical Society, 1961, 83, 2830-2832
4105648	CIF	Ca O3 Tc	P n m a	5.5373; 7.7118; 5.4004 90; 90; 90	230.611	Maxim Avdeev; Gordon J. Thorogood; Melody L. Carter; Brendan J. Kennedy; Jimmy Ting; David J. Singh; Kia S. Wallwork Antiferromagnetism in a Technetium Oxide. Structure of CaTcO3 Journal of the American Chemical Society, 2011, 133, 1654-1657
4105629	CIF	Ca O3 Tc	P n m a	5.5327; 7.7224; 5.4112 90; 90; 90	231.2	Maxim Avdeev; Gordon J. Thorogood; Melody L. Carter; Brendan J. Kennedy; Jimmy Ting; David J. Singh; Kia S. Wallwork Antiferromagnetism in a Technetium Oxide. Structure of CaTcO3 Journal of the American Chemical Society, 2011, 133, 1654-1657
4124794	CIF	B H4 Na	F -4 3 m	6.139; 6.139; 6.139 90; 90; 90	231.362	Soldate, A.M. Crystal structure of sodium borohydride Journal of the American Chemical Society, 1947, 69, 987-988
4113918	CIF	Ba Fe2 Ho O5	P m m a	8.03183; 3.83589; 7.52198 90; 90; 90	231.746	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
5000194	CIF	C4 H6 O2	P 1 21/n 1	7.514; 5.249; 6.552 90; 116.1; 90	232.07	Eriks, K.; Hayden, T. D.; Yang, S. Hsi; Chan, I. Y. Crystal and molecular structure of biacetyl (2,3-butanedione), (H~3~CCO)~2~, at -12 and -100 °C Journal of the American Chemical Society, 1983, 105, 3940-3942
4113920	CIF	Ba Fe2 Ho O5	P m m a	8.02258; 3.84893; 7.54252 90; 90; 90	232.901	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4128818	CIF	Fe4 N0.42 Se4.48	I 4/m m m	3.8605; 3.8605; 15.8008 90; 90; 90	235.487	Sun, Ruijin; Jin, Shifeng; Gu, Lin; Zhang, Qinghua; Huang, Qingzhen; Ying, Tianping; Peng, YiRan; Deng, Jun; Yin, Zhiping; Chen, Xiaolong Intercalating Anions between Terminated Anion Layers: Unusual Ionic S-Se Bonds and Hole-Doping Induced Superconductivity in S<sub>0.24</sub>(NH<sub>3</sub>)<sub>0.26</sub>Fe<sub>2</sub>Se<sub>2</sub>. Journal of the American Chemical Society, 2019, 141, 13849-13857
4128704	CIF	C6 H12 N O4 Re	R 3 m :R	6.1776; 6.1776; 6.1776 89.846; 89.846; 89.846	235.75	Harada, Jun; Kawamura, Yuto; Takahashi, Yukihiro; Uemura, Yohei; Hasegawa, Tatsuo; Taniguchi, Hiroki; Maruyama, Koji Plastic/Ferroelectric Crystals with Easily Switchable Polarization: Low-Voltage Operation, Unprecedentedly High Pyroelectric Performance, and Large Piezoelectric Effect in Polycrystalline Forms. Journal of the American Chemical Society, 2019, 141, 9349-9357
4110684	CIF	C2 H6 N4 O2	P 1 21/c 1	3.6608; 14.55; 5.0646 90; 119.006; 90	235.93	Shinbyoung Ahn; Fang Guo; Benson M. Kariuki; Kenneth D. M. Harris Abundant Polymorphism in a System with Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide Journal of the American Chemical Society, 2006, 128, 8441-8452
4111088	CIF	C2 H4 O2 S Se	P 1 n 1	5.6201; 5.429; 7.928 90; 101.007; 90	237.45	Eric Block; Evgeny V. Dikarev; Richard S. Glass; Jin Jin; Bo Li; Xiaojie Li; Shao-Zhong Zhang Synthesis, Structure, and Chemistry of New, Mixed Group 14 and 16 Heterocycles: Nucleophile-Induced Ring Contraction of Mesocyclic Dications Journal of the American Chemical Society, 2006, 128, 14949-14961
4128073	CIF	C7 H14 Cl N O5	P m -3 m	6.1928; 6.1928; 6.1928 90; 90; 90	237.5	Yang, Chen-Kai; Chen, Wang-Nan; Ding, Yan-Ting; Wang, Jing; Rao, Yin; Liao, Wei-Qiang; Xie, Yongfa; Zou, Wennan; Xiong, Ren-Gen Directional Intermolecular Interactions for Precise Molecular Design of a High- T<sub>c</sub> Multiaxial Molecular Ferroelectric. Journal of the American Chemical Society, 2019, 141, 1781-1787
9014103	CIF	Na Nb O3	P 21 m a	5.571; 7.766; 5.513 90; 90; 90	238.517	Johnston, K. E.; Tang, C. C.; Parker, J. E.; Knight, K. S.; Lightfoot, P.; Ashbrook, S. E. The polar phase of NaNbO3: a combined study by powder diffraction, solid-state NMR and first-principles calculations Note: this is a polymorph of lueshite Journal of the American Chemical Society, 2010, 132, 8732-8746
4117957	CIF	Cs I3 Sn	P m -3 m	6.2057; 6.2057; 6.2057 90; 90; 90	238.99	In Chung; Jung-Hwan Song; Jino Im; John Androulakis; Christos D. Malliakas; Hao Li; Arthur J. Freeman; John T. Kenney; Mercouri G. Kanatzidis CsSnI3: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions Journal of the American Chemical Society, 2012, 134, 8579-8587
4113926	CIF	Ba Fe2 Nd O5	P 21 m a	7.99949; 3.91587; 7.63343 90; 90; 90	239.117	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4128703	CIF	C6 H12 N O4 Re	P m -3 m	6.2087; 6.2087; 6.2087 90; 90; 90	239.33	Harada, Jun; Kawamura, Yuto; Takahashi, Yukihiro; Uemura, Yohei; Hasegawa, Tatsuo; Taniguchi, Hiroki; Maruyama, Koji Plastic/Ferroelectric Crystals with Easily Switchable Polarization: Low-Voltage Operation, Unprecedentedly High Pyroelectric Performance, and Large Piezoelectric Effect in Polycrystalline Forms. Journal of the American Chemical Society, 2019, 141, 9349-9357
4113929	CIF	Ba Fe2 Nd O5	P 21 m a	8.00318; 3.92013; 7.64047 90; 90; 90	239.708	Patrick M. Woodward; Emmanuelle Suard; Pavel Karen Structural Tuning of Charge, Orbital, and Spin Ordering in Double-Cell Perovskite Series between NdBaFe2O5 and HoBaFe2O5 Journal of the American Chemical Society, 2003, 125, 8889-8899
4110685	CIF	C2 H6 N4 O2	P 1 21/c 1	5.3642; 3.8412; 12.3191 90; 108.999; 90	240.01	Shinbyoung Ahn; Fang Guo; Benson M. Kariuki; Kenneth D. M. Harris Abundant Polymorphism in a System with Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide Journal of the American Chemical Society, 2006, 128, 8441-8452
4111785	CIF	Ag1.33 Pb1.33 Sb1.33 Te4	P m -3 m	6.2173; 6.2173; 6.2173 90; 90; 90	240.33	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4128705	CIF	C6 H12 I N O4	P m -3 m	6.218; 6.218; 6.218 90; 90; 90	240.4	Harada, Jun; Kawamura, Yuto; Takahashi, Yukihiro; Uemura, Yohei; Hasegawa, Tatsuo; Taniguchi, Hiroki; Maruyama, Koji Plastic/Ferroelectric Crystals with Easily Switchable Polarization: Low-Voltage Operation, Unprecedentedly High Pyroelectric Performance, and Large Piezoelectric Effect in Polycrystalline Forms. Journal of the American Chemical Society, 2019, 141, 9349-9357
4125879	CIF	C H5.15 Br0.45 I2.55 N1.85 Pb	P m -3 m	6.2242; 6.2242; 6.2242 90; 90; 90	241.13	Xie, Li-Qiang; Chen, Liang; Nan, Zi-Ang; Lin, Hai-Xin; Wang, Tan; Zhan, Dong-Ping; Yan, Jia-Wei; Mao, Bing-Wei; Tian, Zhong-Qun Understanding the Cubic Phase Stabilization and Crystallization Kinetics in Mixed Cations and Halides Perovskite Single Crystals. Journal of the American Chemical Society, 2017, 139, 3320-3323
4128071	CIF	C7 H14 Cl N O4	P m -3 m	6.2261; 6.2261; 6.2261 90; 90; 90	241.35	Yang, Chen-Kai; Chen, Wang-Nan; Ding, Yan-Ting; Wang, Jing; Rao, Yin; Liao, Wei-Qiang; Xie, Yongfa; Zou, Wennan; Xiong, Ren-Gen Directional Intermolecular Interactions for Precise Molecular Design of a High- T<sub>c</sub> Multiaxial Molecular Ferroelectric. Journal of the American Chemical Society, 2019, 141, 1781-1787
1011077	CIF	Br2 Hg2	P 42/m n m	4.66; 4.66; 11.12 90; 90; 90	241.5	Havighurst, R J Parameters in crystal structure. The mercurouos halides Journal of the American Chemical Society, 1926, 48, 2113-2131
4116141	CIF	C4 H6 O4	P 1 21/c 1	5.4769; 8.7817; 5.028 90; 92.928; 90	241.51	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4102744	CIF	C12 H6 F4	P -1	5.0929; 7.3053; 7.6069 108.797; 98.662; 108.823	243.14	A. Daniel Schofield; Ainara Nova; Jonathan D. Selby; Catherine D. Manley; Andrew D. Schwarz; Eric Clot; Philip Mountford M=Nα Cycloaddition and Nα-Nβ Insertion in the Reactions of Titanium Hydrazido Compounds with Alkynes: A Combined Experimental and Computational Study Journal of the American Chemical Society, 2010, 132, 10484-10497
4110682	CIF	C2 H6 N4 O2	P 1 21/c 1	3.762; 11.652; 5.619 90; 92.793; 90	246	Shinbyoung Ahn; Fang Guo; Benson M. Kariuki; Kenneth D. M. Harris Abundant Polymorphism in a System with Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide Journal of the American Chemical Society, 2006, 128, 8441-8452
4128767	CIF	C I3 N2.857 Pb0.48 Sn0.521	P m -3 m	6.2983; 6.2983; 6.2983 90; 90; 90	249.845	Ke, Weijun; Spanopoulos, Ioannis; Tu, Qing; Hadar, Ido; Li, Xiaotong; Shekhawat, Gajendra S.; Dravid, Vinayak P.; Kanatzidis, Mercouri G. Ethylenediammonium-Based "Hollow" Pb/Sn Perovskites with Ideal Band Gap Yield Solar Cells with Higher Efficiency and Stability. Journal of the American Chemical Society, 2019, 141, 8627-8637
4124709	CIF	C2 Cd N2	P -4 3 m	6.301; 6.301; 6.301 90; 90; 90	250.166	Hoskins, B.F.; Robson, R. Design and construction of a class of scaffolding-like materials comprising infinite polymeric frameworks of 3Dlinked molecular rods. A reappraisal of the Zn (C N)2 & Cd (C N)2 structures & the synthesis & structure of the diamond-related framew Journal of the American Chemical Society, 1990, 112, 1546-1554
4106242	CIF	Cl2 Tc	I 4/m	8.557; 8.557; 3.417 90; 90; 90	250.2	Frederic Poineau; Christos D. Malliakas; Philippe F. Weck; Brian L. Scott; Erik V. Johnstone; Paul M. Forster; Eunja Kim; Mercouri G. Kanatzidis; Kenneth R. Czerwinski; Alfred P. Sattelberger Technetium Dichloride: A New Binary Halide Containing Metal-Metal Multiple Bonds Journal of the American Chemical Society, 2011, 133, 8814-8817
4116150	CIF	C4 H6 O4	P 1 21/c 1	5.5261; 8.8807; 5.1051 90; 91.49; 90	250.45	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4127267	CIF	C H0 I3 N0.96 Pb0.524 Sn0.433	P m -3 m	6.3063; 6.3063; 6.3063 90; 90; 90	250.8	Ke, Weijun; Spanopoulos, Ioannis; Tu, Qing; Hadar, Ido; Li, Xiaotong; Shekhawat, Gajendra S.; Dravid, Vinayak P.; Kanatzidis, Mercouri G. Ethylenediammonium-Based "Hollow" Pb/Sn Perovskites with Ideal Band Gap Yield Solar Cells with Higher Efficiency and Stability. Journal of the American Chemical Society, 2019, 141, 8627-8637
4124676	CIF	H I O3	P 21 21 21	5.536; 5.869; 7.731 90; 90; 90	251.186	Rogers, M.T.; Helmholz, L. The crystal structure of iodic acid Journal of the American Chemical Society, 1941, 63, 278-284
4127266	CIF	C H0 I3 N2.503 Pb0.388 Sn0.412	P m -3 m	6.3115; 6.3115; 6.3115 90; 90; 90	251.419	Ke, Weijun; Spanopoulos, Ioannis; Tu, Qing; Hadar, Ido; Li, Xiaotong; Shekhawat, Gajendra S.; Dravid, Vinayak P.; Kanatzidis, Mercouri G. Ethylenediammonium-Based "Hollow" Pb/Sn Perovskites with Ideal Band Gap Yield Solar Cells with Higher Efficiency and Stability. Journal of the American Chemical Society, 2019, 141, 8627-8637
4128076	CIF	C7 H14 Cl N O5	P m -3 m	6.3172; 6.3172; 6.3172 90; 90; 90	252.1	Yang, Chen-Kai; Chen, Wang-Nan; Ding, Yan-Ting; Wang, Jing; Rao, Yin; Liao, Wei-Qiang; Xie, Yongfa; Zou, Wennan; Xiong, Ren-Gen Directional Intermolecular Interactions for Precise Molecular Design of a High- T<sub>c</sub> Multiaxial Molecular Ferroelectric. Journal of the American Chemical Society, 2019, 141, 1781-1787
4132055	CIF	C H0 I3 N Pb0.854	P m -3 m	6.3338; 6.3338; 6.3338 90; 90; 90	254.09	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4132057	CIF	C H6 I3 N Pb0.847	P 4 m m	6.3361; 6.3361; 6.329 90; 90; 90	254.09	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
1010390	CIF	F2 H5 N	P m a n	8.426; 8.18; 3.69 90; 90; 90	254.3	Rogers, M T; Helmholz, L A Redetermination of the Parameters in Ammonium Bifluoride Journal of the American Chemical Society, 1940, 62, 1533-1536
4124658	CIF	Si2 Th3	P 4/m b m	7.835; 7.835; 4.154 90; 90; 90	255.003	Jacobson, E.L.; Freeman, R.D.; Tharp, A.G.; Searcy, A.W. Preparation, identification and chemical properties of the thorium silicides Journal of the American Chemical Society, 1956, 78, 4850-4852
4127775	CIF	H1.5 La Ni Si	I 41 m d	4.18488; 4.18488; 14.5659 90; 90; 90	255.096	Mizoguchi, Hiroshi; Park, Sang-Won; Kishida, Kazuhisa; Kitano, Masaaki; Kim, Junghwan; Sasase, Masato; Honda, Takashi; Ikeda, Kazutaka; Otomo, Toshiya; Hosono, Hideo Zeolitic Intermetallics: LnNiSi (Ln = La-Nd). Journal of the American Chemical Society, 2019, 141, 3376-3379
4132053	CIF	C H6 I3 N Pb0.815	P 4 m m	6.343; 6.343; 6.34 90; 90; 90	255.1	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4132054	CIF	C H0 I3 N Pb0.818	P m -3 m	6.342; 6.342; 6.342 90; 90; 90	255.1	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4123966	CIF	La O3 Pd	P b n m	5.5898; 5.8502; 7.8665 90; 90; 90	257.246	Kim, S.-J.; Lemaux, S.; Demazeau, G.; Choy, J.-H.; Kim, J.-Y. La Pd O3 : the first Pd(III) oxide with the perovskite structure Journal of the American Chemical Society, 2001, 123, 10413-10414
4132056	CIF	C H0 I3 N2 Pb0.946	P m -3 m	6.3663; 6.3663; 6.3663 90; 90; 90	258.02	Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C.; Schueller, Emily C.; Kontsevoi, Oleg Y.; Seshadri, Ram; Kanatzidis, Mercouri G. Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites. Journal of the American Chemical Society, 2018, 140, 5728-5742
4124484	CIF	Lu8 Te	P -6 2 m	9; 9; 3.687 90; 90; 120	258.636	Chen Ling; Corbett, J.D. Lu8 Te and Lu7 Te. Novel substitutional derivatives of lutetium metal Journal of the American Chemical Society, 2003, 125, 7794-7795
1010090	CIF	C K N O	I 4/m c m	6.07; 6.07; 7.03 90; 90; 90	259	Hendricks, S B; Pauling, L The Crystal Structures of Sodium and Potassium Trinitrides and Potassium Cyanate and the Nature of the Trinitride Group Journal of the American Chemical Society, 1925, 47, 2904-2920
4124005	CIF	H2 Li N	I -4	5.04309; 5.04309; 10.2262 90; 90; 90	260.08	David, W.I.F.; Jones, M.O.; Gregory, D.H.; Jewell, C.M.; Edwards, P.P.; Johnson, S.R.; Walton, A. A mechanism for non-stoichiometry in the lithium amide/lithium imide hydrogen storage reaction Journal of the American Chemical Society, 2007, 129, 1594-1601
4124690	CIF	O3 Xe	P 21 21 21	6.163; 8.115; 5.234 90; 90; 90	261.767	Templeton, D.H.; Zalkin, A.; Forrester, J.D.; Williamson, S.W. Crystal and Molecular Structure of Xenon Trioxide Journal of the American Chemical Society, 1963, 85, 817-817
1010089	CIF	K N3	I 4/m c m	6.094; 6.094; 7.056 90; 90; 90	262	Hendricks, S B; Pauling, L The Crystal Structures of Sodium and Potassium Trinitrides and Potassium Cyanate and the Nature of the Trinitride Group Journal of the American Chemical Society, 1925, 47, 2904-2920
1010391	CIF	K N3	I 4/m c m	6.094; 6.094; 7.056 90; 90; 90	262	Frevel, L K The Configuration of the Azide Ion Journal of the American Chemical Society, 1936, 58, 779-782
4123964	CIF	Cu0.25 Te3 U	P 1 21/m 1	6.0838; 4.214; 10.361 90; 98.83; 90	262.478	Patschke, R.; Breshears, J.D.; Kannewurf, C.R.; Brazis, P.; Billinge, S.J.L.; Kanatzidis, M.G. Cux U Te3 : stabilization of U Te3 in the Zr Se3 structure type via copper insertion. the artifact of Te - Te chains and evidence for distortions due to long range modulations Journal of the American Chemical Society, 2001, 123, 4755-4762
1010097	CIF	Mn Se2	P a -3	6.417; 6.417; 6.417 90; 90; 90	264.2	Elliott, N The Crystal Structure of Manganese Diselenide and Manganese Ditelluride Journal of the American Chemical Society, 1937, 59, 1958-1962
4111787	CIF	Ag0.5 Pb3 Sb0.5 Te4	P m -3 m	6.4173; 6.4173; 6.4173 90; 90; 90	264.28	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4103805	CIF	C H4 N8	P 1 21 1	3.9103; 6.914; 9.9127 90; 99.177; 90	264.57	Klapötke, Thomas M.; Stierstorfer, Jörg The CN~7~^-^ anion Journal of the American Chemical Society, 2009, 131, 1122-1134
4118236	CIF	Ba0.8 Fe O2 Sr0.2	P 4/m m m	8.30167; 8.30167; 3.84632 90; 90; 90	265.08	Takafumi Yamamoto; Yoji Kobayashi; Naoaki Hayashi; Cédric Tassel; Takashi Saito; Shoji Yamanaka; Mikio Takano; Kenji Ohoyama; Yuichi Shimakawa; Kazuyoshi Yoshimura; Hiroshi Kageyama (Sr1-xBax)FeO2 (0.4 <=x<= 1): A New Oxygen-Deficient Perovskite Structure Journal of the American Chemical Society, 2012, 134, 11444-11454
4111789	CIF	Ag0.38 Pb3.23 Sb0.38 Te4	P m -3 m	6.428; 6.428; 6.428 90; 90; 90	265.6	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4125845	CIF	C F K Mg O3	P -6 2 m	8.8437; 8.8437; 3.9254 90; 90; 120	265.878	Tran, T. Thao; Young, Joshua; Rondinelli, James M.; Halasyamani, P. Shiv Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Nonlinear Optical Materials. Journal of the American Chemical Society, 2017, 139, 1285-1295
4104100	CIF	Eu K Na O5 Ta	P 4/n m m :2	5.6878; 5.6878; 8.2258 90; 90; 90	266.113	Irina P. Roof; Mark D. Smith; Sangmoon Park; Hans-Conrad zur Loye EuKNaTaO5: Crystal Growth, Structure and Photoluminescence Property Journal of the American Chemical Society, 2009, 131, 4202-4203
4110715	CIF HKL	Li0.46 Mn O2	P n m a	8.8336; 2.83387; 10.6535 90; 90; 90	266.69	Kazunari Yamaura; Qingzhen Huang; Lianqi Zhang; Kazunori Takada; Yuji Baba; Takuro Nagai; Yoshio Matsui; Kosuke Kosuda; Eiji Takayama-Muromachi Spinel-to-CaFe2O4-Type Structural Transformation in LiMn2O4 under High Pressure Journal of the American Chemical Society, 2006, 128, 9448-9456
4116821	CIF	C6 H4 F2	P 1 21/c 1	5.809; 6.53; 7.19 90; 101.89; 90	266.89	Venkat R. Thalladi; Hans-Christoph Weiss; Dieter Bläser; Roland Boese; Ashwini Nangia; Gautam R. Desiraju C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes Journal of the American Chemical Society, 1998, 120, 8702-8710
4101402	CIF	Pb3.82 Sb0.12 Te4	P m -3 m	6.44; 6.44; 6.44 90; 90; 90	267.09	Poudeu, Pierre F P; D'Angelo, Jonathan; Kong, Huijun; Downey, Adam; Short, Jarrod L; Pcionek, Robert; Hogan, Timothy P; Uher, Ctirad; Kanatzidis, Mercouri G Nanostructures versus solid solutions: low lattice thermal conductivity and enhanced thermoelectric figure of merit in Pb9.6Sb0.2Te10-xSex bulk materials. Journal of the American Chemical Society, 2006, 128, 14347-14355
4111791	CIF	Ag0.25 Pb3.5 Sb0.25 Te4	P m -3 m	6.4404; 6.4404; 6.4404 90; 90; 90	267.14	Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions Journal of the American Chemical Society, 2005, 127, 9177-9190
4124648	CIF	Rh Te2	P a -3	6.441; 6.441; 6.441 90; 90; 90	267.214	Geller, S. The Crystal Structures of Rh Te and Rh Te2 Journal of the American Chemical Society, 1955, 77, 2641-2644
4121045	CIF	C4 H12 Mn N10	P m -3 m	6.4505; 6.4505; 6.4505 90; 90; 90	268.4	Xin-Hua Zhao; Xing-Cai Huang; Shao-Liang Zhang; Dong Shao; Hai-Yan Wei; Xin-Yi Wang Cation-Dependent Magnetic Ordering and Room-Temperature Bistability in Azido-Bridged Perovskite-Type Compounds Journal of the American Chemical Society, 2013, 135, 16006-16009
4114282	CIF	Cl Fe N3 O3	P 63 m c	7.1701; 7.1701; 6.0403 90; 90; 120	268.93	Trevor W. Hayton; W. Stephen McNeil; Brian O. Patrick; Peter Legzdins Toward Binary Nitrosyls: Distinctly Bent Fe-N-O Linkages in Base-Stabilized Fe(NO)3+ Complexes Journal of the American Chemical Society, 2003, 125, 12935-12944
4123181	CIF	C2 H12 B2 N2	P 1 21/n 1	4.5761; 6.8112; 8.7189 90; 91.261; 90	271.69	Chen, Gang; Zakharov, Lev N.; Bowden, Mark E.; Karkamkar, Abhijeet J.; Whittemore, Sean M.; Garner, 3rd, Edward B; Mikulas, Tanya C.; Dixon, David A.; Autrey, Tom; Liu, Shih-Yuan Bis-BN Cyclohexane: A Remarkably Kinetically Stable Chemical Hydrogen Storage Material. Journal of the American Chemical Society, 2015, 137, 134-137
4117094	CIF	C H3 F O2	P n m a	6.551; 5.651; 7.347 90; 90; 90	272	Dirk Wiechert; Dietrich Mootz; Thomas Dahlems The Formic Acid 1D Array with H Bonds All Reversed: Structure of a Cocrystal with Hydrogen Fluoride1,2 Journal of the American Chemical Society, 1997, 119, 12665-12666
4134320	CIF	Ba0.5 F2 H O Te0.5	P m n 21	7.5013; 8.6517; 4.2142 90; 90; 90	273.5	Zhou, Jinjie; Wu, Hongping; Yu, Hongwei; Jiang, Shutong; Hu, Zhanggui; Wang, Jiyang; Wu, Yicheng; Halasyamani, P. Shiv BaF<sub>2</sub>TeF<sub>2</sub>(OH)<sub>2</sub>: A UV Nonlinear Optical Fluorotellurite Material Designed by Band-Gap Engineering. Journal of the American Chemical Society, 2020
4103493	CIF	C4 H6 Cl4 O4 Tc2	P -1	6.0303; 6.5098; 8.3072 112.082; 96.667; 108.792	275.42	Frederic Poineau; Erik V. Johnstone; Philippe F. Weck; Eunja Kim; Paul M. Forster; Brian L. Scott; Alfred P. Sattelberger; Kenneth R. Czerwinski Synthesis and Structure of Technetium Trichloride Journal of the American Chemical Society, 2010, 132, 15864-15865
4107278	CIF HKL	C6 Pb3 S6	P 6/m m m	8.964447; 8.964447; 3.957573 90; 90; 120	275.427	Dayna L. Turner; Thomas P. Vaid; Peter W. Stephens; Kevin H. Stone; Antonio G. DiPasquale; Arnold L. Rheingold Semiconducting Lead-Sulfur-Organic Network Solids Journal of the American Chemical Society, 2008, 130, 14-15
4118396	CIF	Eu1.6 Ge2 Pb Sr0.4	C m m m	3.989; 15.243; 4.5365 90; 90; 90	275.84	Nian-Tzu Suen; James Hooper; Eva Zurek; Svilen Bobev On the Nature of Ge-Pb Bonding in the Solid State. Synthesis, Structural Characterization, and Electronic Structures of Two Unprecedented Germanide-Plumbides Journal of the American Chemical Society, 2012, 134, 12708-12716
4120041	CIF	Ag F4 Li O4 V2	P 1 2/c 1	9.9951; 5.6771; 4.868 90; 90.596; 90	276.211	Martin D. Donakowski; Arno Görne; John T. Vaughey; Kenneth R. Poeppelmeier AgNa(VO2F2)2: A Trioxovanadium Fluoride with Unconventional Electrochemical Properties Journal of the American Chemical Society, 2013, 135, 9898-9906
4110687	CIF	Cu2.96 Mn2 O4 S4 Sr4	I 4/m m m	4.0139; 4.0139; 17.1663 90; 90; 90	276.57	Zoltán A. Gál; Oliver J. Rutt; Catherine F. Smura; Timothy P. Overton; Nicolas Barrier; Simon J. Clarke; Joke Hadermann Structural Chemistry and Metamagnetism of an Homologous Series of Layered Manganese Oxysulfides Journal of the American Chemical Society, 2006, 128, 8530-8540
4104920	CIF	C Al O Sc	R -3 m :H	3.2599; 3.2599; 30.116 90; 90; 120	277.16	Melanie Schroeder; Harald Hillebrecht Synthesis, Structure, Bonding, and Properties of the Oxide Carbide ScAlOC, a New Type of Compound Journal of the American Chemical Society, 2009, 131, 12172-12179
4124275	CIF	C F Mg O3 Rb	P -6 2 m	9.016; 9.016; 3.9403 90; 90; 120	277.388	Tran, T. Thao; He, Jiangang; Rondinelli, James M.; Halasyamani, P. Shiv RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material. Journal of the American Chemical Society, 2015, 150814134038006
4116823	CIF	C6 H2 F4	P 1 21/c 1	4.4719; 10.285; 6.342 90; 107.97; 90	277.46	Venkat R. Thalladi; Hans-Christoph Weiss; Dieter Bläser; Roland Boese; Ashwini Nangia; Gautam R. Desiraju C-H...F Interactions in the Crystal Structures of Some Fluorobenzenes Journal of the American Chemical Society, 1998, 120, 8702-8710
1011130	CIF	Cl H4 N	F m -3 m	6.533; 6.533; 6.533 90; 90; 90	278.8	Bartlett, G; Langmuir, I The crystal structure of the ammonium halides above and below the transition temperature Journal of the American Chemical Society, 1921, 43, 84-91
4106645	CIF	C4 H12 B N	P -1	5.3364; 5.5873; 9.8555 81.328; 85.847; 74.013	279.11	Wei Luo; Lev N. Zakharov; Shih-Yuan Liu 1,2-BN Cyclohexane: Synthesis, Structure, Dynamics, and Reactivity Journal of the American Chemical Society, 2011, 133, 13006-13009
4105698	CIF HKL	Co Cu1.89 O2 S2 Sr2	I 4/m m m	3.983536; 3.983536; 17.64582 90; 90; 90	280.014	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
1011078	CIF	Hg2 I2	P 42/m n m	4.92; 4.92; 11.61 90; 90; 90	281	Havighurst, R J Parameters in crystal structure. The mercurous halides Journal of the American Chemical Society, 1926, 48, 2113-2125
1011075	CIF	Hg2 I2	I -4 m 2	4.92; 4.92; 11.64 90; 90; 90	281.8	Huggins, M L; Magill, P L The crystal stuctures of mercuric and mercurous iodides Journal of the American Chemical Society, 1927, 49, 2357-2367
4124843	CIF	H14 N6 O8 Pt2	P -1	6.763; 7.89; 7.256 92.3; 133.1; 91	281.942	Faggiani, R.; Lippert, B.; Rosenberg, B.; Lock, C. J. L. Hydroxo-Bridged Platinum(II) Complexes. I. Di-mue-hydroxo-bis(diammineplatinum(II)) Nitrate, ((N H3)2 Pt (O H)2 Pt (N H3)2) (N O3)2. Crystalline Structure and Vibrational Spectra Journal of the American Chemical Society, 1977, 99, 777-780
4105699	CIF HKL	Co Cu1.98 O2 S2 Sr2	I 4/m m m	3.99129; 3.99129; 17.71555 90; 90; 90	282.216	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
1010377	CIF	Cl Na O3	P 21 3	6.56; 6.56; 6.56 90; 90; 90	282.3	Dickinson, R G; Goodhue, E A The Crystal Structures of Sodium Chlorate and Sodium Bromate Journal of the American Chemical Society, 1921, 43, 2045-2055
4113699	CIF	C12 H14 O4	P -1	5.9286; 6.6599; 7.7447 104.439; 94.001; 104.544	283.77	F. Albert Cotton; James P. Donahue; Carlos A. Murillo Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and Chromophoric Centers: Syntheses, Structures, and Electrochemistry Journal of the American Chemical Society, 2003, 125, 5436-5450
4115564	CIF	C3 H5 Au Cl N	P 1 21 1	4.4742; 6.3259; 10.0957 90; 96.167; 90	284.09	Robert E. Bachman; Michael S. Fioritto; Susan K. Fetics; T. Matthew Cocker The Structural and Functional Equivalence of Aurophilic and Hydrogen Bonding: Evidence for the First Examples of Rotator Phases Induced by Aurophilic Bonding Journal of the American Chemical Society, 2001, 123, 5376-5377
4135605	CIF	C H4 N6 O3	P -1	6.6353; 6.8575; 7.0924 67.848; 72.382; 80.022	284.24	Benz, Maximilian; Klapötke, Thomas M; Krumm, Burkhard; Lommel, Marcus; Stierstorfer, Jörg Nitrocarbamoyl Azide O<sub>2</sub>NN(H)C(O)N<sub>3</sub>: A Stable but Highly Energetic Member of the Carbonyl Azide Family. Journal of the American Chemical Society, 2021, 143, 1323-1327
4120574	CIF	C10 H10 Cl2 N2 Pt	P -1	5.4655; 6.9612; 7.6303 79.842; 84.579; 89.123	284.48	Johnstone, Timothy C.; Lippard, Stephen J. The chiral potential of phenanthriplatin and its influence on Guanine binding. Journal of the American Chemical Society, 2014, 136, 2126-2134
4113071	CIF	Li0.6 Mg0.03 Mn0.44 Ni0.03 O	I 41/a m d :2	5.7375; 5.7375; 8.6575 90; 90; 90	285	Marnix Wagemaker; Frans G. B. Ooms; Erik M. Kelder; Joop Schoonman; Fokko M. Mulder Extensive Migration of Ni and Mn by Lithiation of Ordered LiMg0.1Ni0.4Mn1.5O4 Spinel Journal of the American Chemical Society, 2004, 126, 13526-13533
4110083	CIF	C4 H12 B10 O4	P -1	6.6388; 7.1089; 7.1799 78.937; 74.844; 62.838	289.96	Omar K. Farha; Alexander M. Spokoyny; Karen L. Mulfort; M. Frederick Hawthorne; Chad A. Mirkin; Joseph T. Hupp Synthesis and Hydrogen Sorption Properties of Carborane Based Metal-Organic Framework Materials Journal of the American Chemical Society, 2007, 129, 12680-12681
4120035	CIF	C4 H10 N12 O6	P -1	3.7353; 8.0154; 10.311 70.73; 89.21; 85.998	290.69	Alexander A. Dippold; Thomas M. Klapötke A Study of Dinitro-bis-1,2,4-triazole-1,1'-diol and Derivatives: Design of High-Performance Insensitive Energetic Materials by the Introduction of N-Oxides Journal of the American Chemical Society, 2013, 135, 9931-9938
4124106	CIF	Cr F3 K	I 1 1 2/m	5.82642; 5.83517; 8.57547 90; 90; 93.686	290.947	Margadonna, S.; Karotsis, G. Cooperative Jahn-Teller distortion, phase transitions, and weak ferromagnetism in the K Cr F3 perovskite Journal of the American Chemical Society, 2006, 128, 16435-16437
4131505	CIF	C6 H14 Cl3 N2 Rb	P m -3 m	6.635; 6.635; 6.635 90; 90; 90	292.1	Zhang, Wan-Ying; Tang, Yuan-Yuan; Li, Peng-Fei; Shi, Ping-Ping; Liao, Wei-Qiang; Fu, Da-Wei; Ye, Heng-Yun; Zhang, Yi; Xiong, Ren-Gen Precise Molecular Design of High-T<sub>c</sub> 3D Organic-Inorganic Perovskite Ferroelectric: [MeHdabco]RbI<sub>3</sub> (MeHdabco = N-Methyl-1,4-diazoniabicyclo[2.2.2]octane). Journal of the American Chemical Society, 2017, 139, 10897-10902
4107934	CIF	F2 Fe2 O S2 Sr2	I 4/m m m	4.04; 4.04; 17.998 90; 90; 90	293.76	Houria Kabbour; Etienne Janod; Benoît Corraze; Michel Danot; Changhoon Lee; Myung-Hwan Whangbo; Laurent Cario Structure and Magnetic Properties of Oxychalcogenides A~2~F~2~Fe~2~OQ~2 (A = Sr, Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an Antiferromagnetic Checkerboard Spin Lattice Journal of the American Chemical Society, 2008, 130, 8261-8270
4124085	CIF	C6 Ag3 Fe N6	P -3 1 m	6.7172; 6.7172; 7.5196 90; 90; 120	293.834	Goodwin, A.L.; Keen, D.A.; Dove, M.T.; Tucker, M.G.; Peters, L.; Evans, J.S.O. Argentophilicity-dependent colossal thermal expansion in extended Prussian blue analogues Journal of the American Chemical Society, 2008, 130, 9660-9661
4124105	CIF	Cr F3 K	I 4/m c m	6.0523; 6.0523; 8.02196 90; 90; 90	293.847	Margadonna, S.; Karotsis, G. Cooperative Jahn-Teller distortion, phase transitions, and weak ferromagnetism in the K Cr F3 perovskite Journal of the American Chemical Society, 2006, 128, 16435-16437
4124640	CIF	F6 H2 N3 Sb	P m c 21	5.794; 5.113; 9.919 90; 90; 90	293.848	Christe, K.O.; Wilson, W.W.; Dixon, D.A.; Lu, R.; Khan, S.I.; Bau, R.; Metzenthin, T. The aminodiazonium cation, H2 N3+ Journal of the American Chemical Society, 1993, 115, 1836-1843
4113072	CIF	Li0.45 Mg0.03 Mn0.34 Ni0.14 O	I 41/a m d :2	5.7175; 5.7175; 8.9936 90; 90; 90	294	Marnix Wagemaker; Frans G. B. Ooms; Erik M. Kelder; Joop Schoonman; Fokko M. Mulder Extensive Migration of Ni and Mn by Lithiation of Ordered LiMg0.1Ni0.4Mn1.5O4 Spinel Journal of the American Chemical Society, 2004, 126, 13526-13533
4117069	CIF	C6 H10 Cu N8 O6	P -1	5.031; 6.989; 9.12 90.04; 98.01; 110.84	296.33	Falvello, Larry R.; Pascual, Isabel; Tomás, Milagros; Urriolabeitia, Esteban P. The Cyanurate Ribbon in Structural Coordination Chemistry: An Aggregate Structure That Persists across Different Coordination Environments and Structural Types Journal of the American Chemical Society, 1997, 119, 11894-11902
4125730	CIF	Fe Ga O3	R 3 c :H	5.01871; 5.01871; 13.5879 90; 90; 120	296.392	Niu, Hongjun; Pitcher, Michael J.; Corkett, Alex J.; Ling, Sanliang; Mandal, Pranab; Zanella, Marco; Dawson, Karl; Stamenov, Plamen; Batuk, Dmitry; Abakumov, Artem M.; Bull, Craig L.; Smith, Ronald I.; Murray, Claire A.; Day, Sarah J.; Slater, Ben; Cora, Furio; Claridge, John B.; Rosseinsky, Matthew J. Room Temperature Magnetically Ordered Polar Corundum GaFeO3 Displaying Magnetoelectric Coupling. Journal of the American Chemical Society, 2017, 139, 1520-1531
4121752	CIF	C6 H4 Cl N3	P -1	6.3756; 7.0803; 7.9919 63.815; 70.832; 70.159	297.63	Rodriguez, Rodrigo A.; Pan, Chung-Mao; Yabe, Yuki; Kawamata, Yu; Eastgate, Martin D.; Baran, Phil S. Palau'chlor: A Practical and Reactive Chlorinating Reagent. Journal of the American Chemical Society, 2014, 136, 6908-6911
4113125	CIF	C12 H10 F4 Te	P -1	6.6539; 7.2989; 7.8195 60.502; 66.843; 69.29	297.77	Thomas M. Klapötke; Burkhard Krumm; Kurt Polborn; Ingo Schwab Organotellurium(VI) Azides and Halides Journal of the American Chemical Society, 2004, 126, 14166-14175
4124699	CIF HKL	Al2 Ca2 O7 Si	P -4 21 m	7.67231; 7.67231; 5.05923 90; 90; 90	297.81	Zhiguo Xia; C.-G. Ma; Maxim Molokeev; Quanlin Liu; Karl Rickert; Kenneth Poeppelmeier Chemical Unit Cosubstitution and Tuning of Photoluminescence in the Ca2(Al1-xMgx)(Al1-xSi1+x)O7:Eu2+ Phosphor Journal of the American Chemical Society, 2015, 137, 12494-12497
4118937	CIF	C Na3 Ni O7 P	P 1 21/m 1	8.82621; 6.586832; 5.127293 90; 89.2669; 90	298.06	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4120040	CIF	Ag F4 Na O4 V2	P 1 2/c 1	10.3826; 5.8079; 4.9429 90; 90.072; 90	298.06	Martin D. Donakowski; Arno Görne; John T. Vaughey; Kenneth R. Poeppelmeier AgNa(VO2F2)2: A Trioxovanadium Fluoride with Unconventional Electrochemical Properties Journal of the American Chemical Society, 2013, 135, 9898-9906
4121378	CIF	C2 H14 Cu F8 N2 O4 V2	P -1	6.6154; 6.8546; 7.4796 82.032; 67.561; 71.9979	298.06	Romain Gautier; Kengo Oka; Takumi Kihara; Nitesh Kumar; Athinarayanan Sundaresan; Masashi Tokunaga; Masaki Azuma; Kenneth R. Poeppelmeier Spin Frustration from cis-Edge or -Corner Sharing Metal-Centered Octahedra Journal of the American Chemical Society, 2013, 135, 19268-19274
4120248	CIF	Ag0.93 Ca0.91 La0.09 Sb	C m c 21	4.7028; 8.146; 7.7921 90; 90; 90	298.51	Jian Wang; Xiao-Cun Liu; Sheng-Qing Xia; Xu-Tang Tao Ca1-xRExAg1-ySb (RE = La, Ce, Pr, Nd, Sm; 0 <=x<=1; 0 <=y<=1): Interesting Structural Transformation and Enhanced High-Temperature Thermoelectric Performance Journal of the American Chemical Society, 2013, 135, 11840-11848
4100140	CIF	C10 H8 Cl2 F2 N2 Pt	P -1	6.9562; 7.0192; 7.6303 64.148; 63.131; 81.167	298.64	Journal of the American Chemical Society, 2005
4111962	CIF HKL	Cu0.73 La Mo0.25 O3 Zn0.03	P m m n :2	11.00658; 3.95831; 6.85542 90; 90; 90	298.67	Guobao Li; Liping You; Wutao Wei; Yue Lu; Jing Ju; Anders Wannberg; Håkan Rundlöf; Xiaodong Zou; Tao Yang; Shujian Tian; Fuhui Liao; Naoki Toyota; Jianhua Lin La4Cu3-xZnxMoO12: Zinc-Doped Cuprates with Kagomé Lattices Journal of the American Chemical Society, 2005, 127, 14094-14099
4124698	CIF HKL	Al3 Ca4 Mg0.5 O14 Si2.5	P -4 21 m	7.69191; 7.69191; 5.04831 90; 90; 90	298.69	Zhiguo Xia; C.-G. Ma; Maxim Molokeev; Quanlin Liu; Karl Rickert; Kenneth Poeppelmeier Chemical Unit Cosubstitution and Tuning of Photoluminescence in the Ca2(Al1-xMgx)(Al1-xSi1+x)O7:Eu2+ Phosphor Journal of the American Chemical Society, 2015, 137, 12494-12497
4110964	CIF HKL	Cl4 Cu Ga	P -4 2 c	5.4119; 5.4119; 10.2007 90; 90; 90	298.76	Michael D. Capracotta; Roger M. Sullivan; James D. Martin Sorptive Reconstruction of CuMCl4 (M = Al and Ga) upon Small-Molecule Binding and the Competitive Binding of CO and Ethylene Journal of the American Chemical Society, 2006, 128, 13463-13473
4123310	CIF	Au Nd Sb	P 63/m m c	4.58003; 4.58003; 16.47753 90; 90; 120	299.336	Seibel, Elizabeth M.; Schoop, Leslie M.; Xie, Weiwei; Gibson, Quinn D.; Webb, James B.; Fuccillo, Michael K.; Krizan, Jason W.; Cava, Robert J. Gold-Gold Bonding: The Key to Stabilizing the 19-Electron Ternary Phases LnAuSb (Ln = La-Nd and Sm). Journal of the American Chemical Society, 2015, 137, 1282-1289
4109972	CIF	C4 H5 F3 O3	P -1	5.8633; 5.9866; 9.609 94.583; 91.888; 116.698	299.47	Vadim A. Soloshonok; Hisanori Ueki; Manabu Yasumoto; Shekar Mekala; Jennifer S. Hirschi; Daniel A. Singleton Phenomenon of Optical Self-Purification of Chiral Non-Racemic Compounds Journal of the American Chemical Society, 2007, 129, 12112-12113
4118935	CIF	C Cu Na3 O7 P	P 1 21/m 1	9.0079; 6.43969; 5.16525 90; 88.942; 90	299.58	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4100942	CIF	C4 H12 Cu3 Mo2 N2 O10	P -1	5.6757; 5.7121; 9.447 95.284; 91.557; 100.248	299.82	Shores, M. P.; Bartlett, B. M.; Nocera, D. G. Spin-Frustrated Organic-Inorganic Hybrids of Lindgrenite Journal of the American Chemical Society, 2005, 127, 17986-17987
4104344	CIF	K1.9 Mn0.95 S6 Sn2.05	R -3 m :H	3.6969; 3.6969; 25.403 90; 90; 120	300.67	Manolis J. Manos; Mercouri G. Kanatzidis Highly Efficient and Rapid Cs+ Uptake by the Layered Metal Sulfide K2xMnxSn3-xS6 (KMS-1) Journal of the American Chemical Society, 2009, 131, 6599-6607
4126195	CIF	C14 H10 N2 O2 S2	P -1	3.8141; 5.585; 14.3443 95.385; 96.169; 94.844	301.07	Liu, Xuncheng; He, Bo; Anderson, Christopher L.; Kang, Jun; Chen, Teresa; Chen, Jinxiang; Feng, Shizhen; Zhang, Lianjie; Kolaczkowski, Matthew A.; Teat, Simon J.; Brady, Michael A.; Zhu, Chenhui; Wang, Lin-Wang; Chen, Junwu; Liu, Yi para-Azaquinodimethane: A Compact Quinodimethane Variant as an Ambient Stable Building Block for High-Performance Low Band Gap Polymers. Journal of the American Chemical Society, 2017, 139, 8355-8363
4124696	CIF HKL	Al2 Ca4 Mg O14 Si3	P -4 21 m	7.73707; 7.73707; 5.02948 90; 90; 90	301.08	Zhiguo Xia; C.-G. Ma; Maxim Molokeev; Quanlin Liu; Karl Rickert; Kenneth Poeppelmeier Chemical Unit Cosubstitution and Tuning of Photoluminescence in the Ca2(Al1-xMgx)(Al1-xSi1+x)O7:Eu2+ Phosphor Journal of the American Chemical Society, 2015, 137, 12494-12497
4118939	CIF	C Mg Na3 O7 P	P 1 21/m 1	8.82663; 6.61646; 5.15605 90; 89.6919; 90	301.114	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4103719	CIF	Co2 La2 O3 Se2	I 4/m m m	4.05171; 4.05171; 18.3438 90; 90; 90	301.138	Yayoi Fuwa; Takashi Endo; Makoto Wakeshima; Yukio Hinatsu; Kenji Ohoyama Orthogonal Spin Arrangement in Quasi-Two-Dimensional La2Co2O3Se2 Journal of the American Chemical Society, 2010, 132, 18020-18022
1010378	CIF	Br Na O3	P 21 3	6.71; 6.71; 6.71 90; 90; 90	302.1	Dickinson, R G; Goodhue, E A The Crystal Structures of Sodium Chlorate and Sodium Bromate Journal of the American Chemical Society, 1921, 43, 2045-2055
4105295	CIF	Cu3 P	P 63 c m	6.9986; 6.9986; 7.1357 90; 90; 120	302.68	Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors Journal of the American Chemical Society, 2009, 131, 16177-16188
4118936	CIF	C Co Na3 O7 P	P 1 21/m 1	8.89282; 6.61758; 5.1456 90; 89.4853; 90	302.801	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4103315	CIF	C6 H6 O4	P 1 21/m 1	6.492; 6.138; 7.61 90; 91.908; 90	303.07	James C. Griffith; Kevin M. Jones; Sylvain Picon; Michael J. Rawling; Benson M. Kariuki; Matthew Campbell; Nicholas C. O. Tomkinson Alkene Syn Dihydroxylation with Malonoyl Peroxides Journal of the American Chemical Society, 2010, 132, 14409-14411
4103720	CIF	Co2 La2 O3 Se2	I 4/m m m	4.06096; 4.06096; 18.3843 90; 90; 90	303.183	Yayoi Fuwa; Takashi Endo; Makoto Wakeshima; Yukio Hinatsu; Kenji Ohoyama Orthogonal Spin Arrangement in Quasi-Two-Dimensional La2Co2O3Se2 Journal of the American Chemical Society, 2010, 132, 18020-18022
4104345	CIF	Cs Mn0.95 S6 Sn2.05	R -3 m :H	3.6139; 3.6139; 26.867 90; 90; 120	303.88	Manolis J. Manos; Mercouri G. Kanatzidis Highly Efficient and Rapid Cs+ Uptake by the Layered Metal Sulfide K2xMnxSn3-xS6 (KMS-1) Journal of the American Chemical Society, 2009, 131, 6599-6607
4101345	CIF	La3 Ni2 O6	I 4/m m m	3.9686; 3.9686; 19.3154 90; 90; 90	304.21	Poltavets, Viktor V; Lokshin, Konstantin A; Dikmen, Sibel; Croft, Mark; Egami, Takeshi; Greenblatt, Martha La3Ni2O6: a new double T'-type nickelate with infinite Ni1+/2+O2 layers. Journal of the American Chemical Society, 2006, 128, 9050-9051
4104343	CIF	Mn0.95 Rb1.57 S6 Sn2.05	R -3 m :H	3.6827; 3.6827; 25.934 90; 90; 120	304.6	Manolis J. Manos; Mercouri G. Kanatzidis Highly Efficient and Rapid Cs+ Uptake by the Layered Metal Sulfide K2xMnxSn3-xS6 (KMS-1) Journal of the American Chemical Society, 2009, 131, 6599-6607
4124695	CIF HKL	Al Ca4 Mg1.5 O14 Si3.5	P -4 21 m	7.79644; 7.79644; 5.0119 90; 90; 90	304.65	Zhiguo Xia; C.-G. Ma; Maxim Molokeev; Quanlin Liu; Karl Rickert; Kenneth Poeppelmeier Chemical Unit Cosubstitution and Tuning of Photoluminescence in the Ca2(Al1-xMgx)(Al1-xSi1+x)O7:Eu2+ Phosphor Journal of the American Chemical Society, 2015, 137, 12494-12497
4102406	CIF	Co2 La2 O3 Se2	I 4/m m m	4.0697; 4.06965; 18.419 90; 90; 90	305.06	Cao Wang; Ming-qiu Tan; Chun-mu Feng; Zhi-feng Ma; Shuai Jiang; Zhu-an Xu; Guang-han Cao; Kazuyuki Matsubayashi; Yoshiya Uwatoko La2Co2Se2O3: A Quasi-Two-Dimensional Mott Insulator with Unusual Cobalt Spin State and Possible Orbital Ordering Journal of the American Chemical Society, 2010, 132, 7069-7073
4118940	CIF	C Fe Na3 O7 P	P 1 21/m 1	8.95419; 6.61129; 5.16023 90; 89.6001; 90	305.472	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4126720	CIF	In K S6 Sn2	R -3 m :H	3.6803; 3.6803; 26.1276 90; 90; 120	306.48	Xiao, Chengliang; Hassanzadeh Fard, Zohreh; Sarma, Debajit; Song, Tze-Bin; Xu, Chao; Kanatzidis, Mercouri G. Highly Efficient Separation of Trivalent Minor Actinides by a Layered Metal Sulfide (KInSn2S6) from Acidic Radioactive Waste. Journal of the American Chemical Society, 2017
4123311	CIF	Au Ce Sb	P 63/m m c	4.61403; 4.61403; 16.6348 90; 90; 120	306.697	Seibel, Elizabeth M.; Schoop, Leslie M.; Xie, Weiwei; Gibson, Quinn D.; Webb, James B.; Fuccillo, Michael K.; Krizan, Jason W.; Cava, Robert J. Gold-Gold Bonding: The Key to Stabilizing the 19-Electron Ternary Phases LnAuSb (Ln = La-Nd and Sm). Journal of the American Chemical Society, 2015, 137, 1282-1289
4116139	CIF	C2 H2 O4	P b c a	6.4928; 6.06; 7.803 90; 90; 90	307.02	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4125021	CIF	O14 P2 Sr3 Te Zn3	P 3 2 1	8.2767; 8.2767; 5.1763 90; 90; 120	307.09	Yu, Hongwei; Young, Joshua; Wu, Hongping; Zhang, Weiguo; Rondinelli, James M.; Halasyamani, P. Shiv Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family. Journal of the American Chemical Society, 2016, 138, 4984-4989
4124694	CIF HKL	Ca2 Mg O7 Si2	P -4 21 m	7.83456; 7.83456; 5.00875 90; 90; 90	307.439	Zhiguo Xia; C.-G. Ma; Maxim Molokeev; Quanlin Liu; Karl Rickert; Kenneth Poeppelmeier Chemical Unit Cosubstitution and Tuning of Photoluminescence in the Ca2(Al1-xMgx)(Al1-xSi1+x)O7:Eu2+ Phosphor Journal of the American Chemical Society, 2015, 137, 12494-12497
4107913	CIF	C8 H10 Cd O12	P -1	5.2003; 7.5427; 8.9943 66.624; 77.794; 74.287	309.57	Bo Zheng; Hao Dong; Junfeng Bai; Yizhi Li; Shuhua Li; Manfred Scheer Temperature Controlled Reversible Change of the Coordination Modes of the Highly Symmetrical Multitopic Ligand To Construct Coordination Assemblies: Experimental and Theoretical Studies Journal of the American Chemical Society, 2008, 130, 7778-7779
4107936	CIF	F2 Fe2 O S2 Sr2	I 4/m m m	4.09255; 4.09255; 18.5801 90; 90; 90	311.197	Houria Kabbour; Etienne Janod; Benoît Corraze; Michel Danot; Changhoon Lee; Myung-Hwan Whangbo; Laurent Cario Structure and Magnetic Properties of Oxychalcogenides A2F2Fe2OQ2 (A = Sr, Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an Antiferromagnetic Checkerboard Spin Lattice Journal of the American Chemical Society, 2008, 130, 8261-8270
4118938	CIF	C Mn Na3 O7 P	P 1 21/m 1	8.98593; 6.73577; 5.15998 90; 90.1225; 90	312.318	Hailong Chen; Geoffroy Hautier; Gerbrand Ceder Synthesis, Computed Stability, and Crystal Structure of a New Family of Inorganic Compounds: Carbonophosphates Journal of the American Chemical Society, 2012, 134, 19619-19627
4127957	CIF	Bi2.72 K1.28 Mn1.28 S6	P 63/m m c	3.9521; 3.9521; 23.0937 90; 90; 120	312.38	Wang, Ruiqi; Chen, Haijie; Xiao, Yi; Hadar, Ido; Bu, Kejun; Zhang, Xian; Pan, Jie; Gu, Yuhao; Guo, Zhongnan; Huang, Fuqiang; Kanatzidis, Mercouri G. K<sub> <i>x</i> </sub>[Bi<sub>4-<i>x</i></sub>Mn<sub> <i>x</i> </sub>S<sub>6</sub>], Design of a Highly Selective Ion Exchange Material and Direct Gap 2D Semiconductor. Journal of the American Chemical Society, 2019, 141, 16903-16914
4116791	CIF	C2 H8 Cl N O Si	P -1	5.7284; 6.5347; 8.7954 101.236; 102.126; 95.056	312.85	Norbert W. Mitzel; Udo Losehand β-Donor Interactions of Exceptional Strength in N,N-Dimethylhydroxylaminochlorosilane, ClH2SiONMe2 Journal of the American Chemical Society, 1998, 120, 7320-7327
4105679	CIF	Ba4 Co2 Cu3.89 O4 S4	I 4/m m m	4.0711; 4.0711; 18.9094 90; 90; 90	313.402	Catherine F. Smura; Dinah R. Parker; Mohamed Zbiri; Mark R. Johnson; Zoltán A. Gál; Simon J. Clarke High-Spin Cobalt(II) Ions in Square Planar Coordination: Structures and Magnetism of the Oxysulfides Sr2CoO2Cu2S2 and Ba2CoO2Cu2S2 and Their Solid Solution Journal of the American Chemical Society, 2011, 133, 2691-2705
4123309	CIF	Au La Sb	P 63/m m c	4.63839; 4.63839; 16.83143 90; 90; 120	313.607	Seibel, Elizabeth M.; Schoop, Leslie M.; Xie, Weiwei; Gibson, Quinn D.; Webb, James B.; Fuccillo, Michael K.; Krizan, Jason W.; Cava, Robert J. Gold-Gold Bonding: The Key to Stabilizing the 19-Electron Ternary Phases LnAuSb (Ln = La-Nd and Sm). Journal of the American Chemical Society, 2015, 137, 1282-1289
1011132	CIF	H4 N2 O3	P b n m	7.06; 7.66; 5.8 90; 90; 90	313.7	Hendricks, S B; Posnjak, E; Kracek, F C Molecular rotation in the solid state. The variation of the crystal structure of ammonium nitrate with temperature Journal of the American Chemical Society, 1932, 54, 2766-2786
4116148	CIF	C2 H2 O4	P b c a	6.5594; 6.094; 7.8524 90; 90; 90	313.88	Venkat R. Thalladi; Markus Nüsse; Roland Boese The Melting Point Alternation in α,ω-Alkanedicarboxylic Acids Journal of the American Chemical Society, 2000, 122, 9227-9236
4131506	CIF	C6 H14 Br3 N2 Rb	P m -3 m	6.798; 6.798; 6.798 90; 90; 90	314.15	Zhang, Wan-Ying; Tang, Yuan-Yuan; Li, Peng-Fei; Shi, Ping-Ping; Liao, Wei-Qiang; Fu, Da-Wei; Ye, Heng-Yun; Zhang, Yi; Xiong, Ren-Gen Precise Molecular Design of High-T<sub>c</sub> 3D Organic-Inorganic Perovskite Ferroelectric: [MeHdabco]RbI<sub>3</sub> (MeHdabco = N-Methyl-1,4-diazoniabicyclo[2.2.2]octane). Journal of the American Chemical Society, 2017, 139, 10897-10902
4125853	CIF	C4 H9 Br3 N2 Rb	P m -3 m	6.7999; 6.7999; 6.7999 90; 90; 90	314.42	Pan, Qiang; Liu, Zhi-Bo; Tang, Yuan-Yuan; Li, Peng-Fei; Ma, Rong-Wei; Wei, Ru-Yuan; Zhang, Yi; You, Yu-Meng; Ye, Heng-Yun; Xiong, Ren-Gen A Three-Dimensional Molecular Perovskite Ferroelectric: (3-Ammoniopyrrolidinium)RbBr3. Journal of the American Chemical Society, 2017
4126950	CIF	C4 H12 Cl4 Fe N	P m -3 m	6.81; 6.81; 6.81 90; 90; 90	316	Harada, Jun; Yoneyama, Naho; Yokokura, Seiya; Takahashi, Yukihiro; Miura, Atsushi; Kitamura, Noboru; Inabe, Tamotsu Ferroelectricity and Piezoelectricity in Free-Standing Polycrystalline Films of Plastic Crystals. Journal of the American Chemical Society, 2017
4125023	CIF	O14 P2 Pb3 Te Zn3	P 3 2 1	8.3831; 8.3831; 5.193 90; 90; 120	316.05	Yu, Hongwei; Young, Joshua; Wu, Hongping; Zhang, Weiguo; Rondinelli, James M.; Halasyamani, P. Shiv Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family. Journal of the American Chemical Society, 2016, 138, 4984-4989
4127958	CIF	Bi2.72 Mn1.28 S6 Zn0.64	P 63/m m c	3.94702; 3.94702; 23.4271 90; 90; 120	316.07	Wang, Ruiqi; Chen, Haijie; Xiao, Yi; Hadar, Ido; Bu, Kejun; Zhang, Xian; Pan, Jie; Gu, Yuhao; Guo, Zhongnan; Huang, Fuqiang; Kanatzidis, Mercouri G. K<sub> <i>x</i> </sub>[Bi<sub>4-<i>x</i></sub>Mn<sub> <i>x</i> </sub>S<sub>6</sub>], Design of a Highly Selective Ion Exchange Material and Direct Gap 2D Semiconductor. Journal of the American Chemical Society, 2019, 141, 16903-16914
4125025	CIF	O14 P2 Pb3 W Zn3	P 3 2 1	8.4151; 8.4151; 5.17 90; 90; 120	317.06	Yu, Hongwei; Young, Joshua; Wu, Hongping; Zhang, Weiguo; Rondinelli, James M.; Halasyamani, P. Shiv Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family. Journal of the American Chemical Society, 2016, 138, 4984-4989
4106786	CIF HKL	D2 Ga Rb	P n m a	7.4536; 4.4838; 9.5466 90; 90; 90	319.05	Henrik Fahlquist; Dag Noréus; Samantha Callear; William I. F. David; Björn C. Hauback Two New Cluster Ions, Ga[GaH3]45- with a Neopentane Structure in Rb8Ga5H15 and [GaH2]nn- with a Polyethylene Structure in Rbn(GaH2)n, Represent a New Class of Compounds with Direct Ga-Ga Bonds Mimicking Common Hydrocarbons Journal of the American Chemical Society, 2011, 133, 14574-14577
4125024	CIF	Mg3 O14 P2 Pb3 Te	P 3 2 1	8.4072; 8.4072; 5.2158 90; 90; 120	319.27	Yu, Hongwei; Young, Joshua; Wu, Hongping; Zhang, Weiguo; Rondinelli, James M.; Halasyamani, P. Shiv Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family. Journal of the American Chemical Society, 2016, 138, 4984-4989
4127956	CIF	Bi2.72 Mn1.28 Rb0.88 S6	P 63/m m c	3.95293; 3.95293; 23.5976 90; 90; 120	319.33	Wang, Ruiqi; Chen, Haijie; Xiao, Yi; Hadar, Ido; Bu, Kejun; Zhang, Xian; Pan, Jie; Gu, Yuhao; Guo, Zhongnan; Huang, Fuqiang; Kanatzidis, Mercouri G. K<sub> <i>x</i> </sub>[Bi<sub>4-<i>x</i></sub>Mn<sub> <i>x</i> </sub>S<sub>6</sub>], Design of a Highly Selective Ion Exchange Material and Direct Gap 2D Semiconductor. Journal of the American Chemical Society, 2019, 141, 16903-16914
4100141	CIF	C10 H8 Cl4 N2 Pt	P -1	5.5441; 7.1432; 8.6648 71.147; 79.634; 85.992	319.41	Journal of the American Chemical Society, 2005
4124125	CIF	Li6.5 O8 P1.5 Si0.5	P n m a	10.52587; 6.11525; 4.97031 90; 90; 90	319.931	Deng, Yue; Eames, Christopher; Chotard, Jean-Noël; Lalère, Fabien; Seznec, Vincent; Emge, Steffen; Pecher, Oliver; Grey, Clare P.; Masquelier, Christian; Islam, M. Saiful Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4-Li3PO4 Solid Electrolytes. Journal of the American Chemical Society, 2015, 137, 9136-9145
4120034	CIF	C4 H12 N10 O8	P -1	6.445; 6.668; 8.355 70.361; 84.081; 71.805	321.26	Alexander A. Dippold; Thomas M. Klapötke A Study of Dinitro-bis-1,2,4-triazole-1,1'-diol and Derivatives: Design of High-Performance Insensitive Energetic Materials by the Introduction of N-Oxides Journal of the American Chemical Society, 2013, 135, 9931-9938
4134625	CIF	Fe O6 Ta Zn2	R 3 c :H	5.17022; 5.17022; 13.93338 90; 90; 120	322.556	Han, Yifeng; Zeng, Yijie; Hendrickx, Mylène; Hadermann, Joke; Stephens, Peter W.; Zhu, Chuanhui; Grams, Christoph Paul; Hemberger, Joachim; Frank, Corey E.; Li, Shufang; Wu, MeiXia; Retuerto, Maria; Croft, Mark; Walker, David; Yao, Dao-Xin; Greenblatt, Martha; Li, Man-Rong Universal A-cation splitting in LiNbO3-type structure driven by intrapositional multivalent coupling. Journal of the American Chemical Society, 2020
4121995	CIF	Fe O6 Ta Zn2	R 3 c :H	5.17086; 5.17086; 13.9353 90; 90; 120	322.68	Li, Man-Rong; Stephens, Peter W.; Retuerto, Maria; Sarkar, Tapati; Grams, Christoph P.; Hemberger, Joachim; Croft, Mark C.; Walker, David; Greenblatt, Martha Designing Polar and Magnetic Oxides: Zn2FeTaO6 - in Search of Multiferroics. Journal of the American Chemical Society, 2014, 136, 8508-8511
4111839	CIF	C7 H9 N O	P 1 n 1	5.599; 7.971; 7.7 90; 110.02; 90	322.88	Archan Dey; Michael T. Kirchner; Venu R. Vangala; Gautam R. Desiraju; Raju Mondal; Judith A. K. Howard Crystal Structure Prediction of Aminols: Advantages of a Supramolecular Synthon Approach with Experimental Structures Journal of the American Chemical Society, 2005, 127, 10545-10559
4130071	CIF	C H6 Br N6	P 63/m	7.7196; 7.7196; 6.2784 90; 90; 120	324.02	Mitra, Shouvik; Kandambeth, Sharath; Biswal, Bishnu P.; Khayum M, Abdul; Choudhury, Chandan K.; Mehta, Mihir; Kaur, Gagandeep; Banerjee, Subhrashis; Prabhune, Asmita; Verma, Sandeep; Roy, Sudip; Kharul, Ulhas K.; Banerjee, Rahul Self-Exfoliated Guanidinium-Based Ionic Covalent Organic Nanosheets (iCONs). Journal of the American Chemical Society, 2016, 138, 2823-2828
4124126	CIF	Li7 O8 P Si	P n m a	10.58917; 6.1152; 5.00565 90; 90; 90	324.14	Deng, Yue; Eames, Christopher; Chotard, Jean-Noël; Lalère, Fabien; Seznec, Vincent; Emge, Steffen; Pecher, Oliver; Grey, Clare P.; Masquelier, Christian; Islam, M. Saiful Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4-Li3PO4 Solid Electrolytes. Journal of the American Chemical Society, 2015, 137, 9136-9145
4134624	CIF	Fe Nb O6 Zn2	R 3 c :H	5.1739; 5.1739; 13.9856 90; 90; 120	324.226	Han, Yifeng; Zeng, Yijie; Hendrickx, Mylène; Hadermann, Joke; Stephens, Peter W.; Zhu, Chuanhui; Grams, Christoph Paul; Hemberger, Joachim; Frank, Corey E.; Li, Shufang; Wu, MeiXia; Retuerto, Maria; Croft, Mark; Walker, David; Yao, Dao-Xin; Greenblatt, Martha; Li, Man-Rong Universal A-cation splitting in LiNbO3-type structure driven by intrapositional multivalent coupling. Journal of the American Chemical Society, 2020
4107935	CIF	Ba2 F2 Fe2 O S2	I 4/m m m	4.12377; 4.12377; 19.0885 90; 90; 90	324.609	Houria Kabbour; Etienne Janod; Benoît Corraze; Michel Danot; Changhoon Lee; Myung-Hwan Whangbo; Laurent Cario Structure and Magnetic Properties of Oxychalcogenides A2F2Fe2OQ2 (A = Sr, Ba; Q = S, Se) with Fe2O Square Planar Layers Representing an Antiferromagnetic Checkerboard Spin Lattice Journal of the American Chemical Society, 2008, 130, 8261-8270
4106836	CIF	Ca1.023 Ga3 Nd0.977 O7	P -4 21 m	7.8868; 7.8868; 5.2243 90; 90; 90	324.96	Fengxia Wei; Tom Baikie; Tao An; Martin Schreyer; Christian Kloc; T. J. White Five-Dimensional Incommensurate Structure of the Melilite Electrolyte [CaNd]2[Ga]2[Ga2O7]2 Journal of the American Chemical Society, 2011, 133, 15200-15211
4107200	CIF	C Ca F O3 Rb	P -6 2 m	9.1979; 9.1979; 4.4463 90; 90; 120	325.77	Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials Journal of the American Chemical Society, 2011, 133, 20001-20007
4122825	CIF	Fe O3 Sc	R 3 c :H	5.1968; 5.1968; 13.9363 90; 90; 120	325.95	Kawamoto, Takahiro; Fujita, Koji; Yamada, Ikuya; Matoba, Tomohiko; Kim, Sung Joo; Gao, Peng; Pan, Xiaoqing; Findlay, Scott D.; Tassel, Cédric; Kageyama, Hiroshi; Studer, Andrew J.; Hester, James; Irifune, Tetsuo; Akamatsu, Hirofumi; Tanaka, Katsuhisa Room-Temperature Polar Ferromagnet ScFeO3 Transformed from a High-Pressure Orthorhombic Perovskite Phase. Journal of the American Chemical Society, 2014, 136, 15291-15299
4127955	CIF	Bi2.72 Cs1.03 Mn1.28 S6	P 63/m m c	3.9548; 3.9548; 24.0993 90; 90; 120	326.43	Wang, Ruiqi; Chen, Haijie; Xiao, Yi; Hadar, Ido; Bu, Kejun; Zhang, Xian; Pan, Jie; Gu, Yuhao; Guo, Zhongnan; Huang, Fuqiang; Kanatzidis, Mercouri G. K<sub> <i>x</i> </sub>[Bi<sub>4-<i>x</i></sub>Mn<sub> <i>x</i> </sub>S<sub>6</sub>], Design of a Highly Selective Ion Exchange Material and Direct Gap 2D Semiconductor. Journal of the American Chemical Society, 2019, 141, 16903-16914
4100143	CIF	C10 H8 Br2 Cl2 N2 Pt	P -1	3.9673; 8.3332; 10.1785 89.126; 82.341; 78.44	326.71	Journal of the American Chemical Society, 2005
4124532	CIF	Li0.3 O5 S2 Ti2 Y2	I 4/m m m	3.80002; 3.80002; 22.6396 90; 90; 90	326.919	Hyett, G.; Hayward, M.A.; Gal, Z.A.; Denis, S.G.; Rutt, O.J.; Clarke, S.J. Electronically driven structural distortions in lithium intercalates of the n=2 Ruddlesden-Popper-type host Y2 Ti2 O5 S2: synthesis, structure and properties of Lix Y2 Ti2 O5 S2 (0< x<2) Journal of the American Chemical Society, 2004, 126, 1980-1991
4116113	CIF	C12 H12 Fe N2 O6	P -1	5.121; 7.587; 9.193 75.347; 84.627; 71.767	328.2	Salma Kiani; Amy Tapper; Richard J. Staples; Pericles Stavropoulos Functional Aspects of Gif-Type Oxidation of Hydrocarbons Mediated by Iron Picolinate H2O2-Dependent Systems: Evidence for the Generation of Carbon- and Oxygen-Centered Radicals Journal of the American Chemical Society, 2000, 122, 7503-7517

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