Crystallography Open Database
Search results
Result: there are 2100 entries in the selection
Switch to the old layout of the pageDownload all results as: list of COD numbers | list of CIF URLs | data in CSV format | archive of CIF files (ZIP)
Searching space group like 'I 1 2/a 1'
COD ID  |
Links | Formula  |
Space group |
Cell parameters | Cell volume |
Bibliography |
|---|---|---|---|---|---|---|
| 8106188 | CIF | C9.5 H7 F2 I N | I 1 2/a 1 | 20.997; 4.4785; 23.242 90; 113.532; 90 | 2003.8 | Dang, Limin; Huang, Saijin; Yin, Aiwu Halogen bonds in the crystal structure of 1,4-diiodotetrafluorobenzene–1,2-bis(4-pyridyl)propane (1/1), C19H14F4I2N2 Zeitschrift für Kristallographie - New Crystal Structures, 2018, 233, 473-475 |
| 8106285 | CIF | C100 H60 Cd4 N12 O16 | I 1 2/a 1 | 21.2654; 11.1493; 17.3039 90; 97.774; 90 | 4064.95 | Song, Wei; Xu, Xue-Li; Yang, Yan-Ju; Li, Shi-Hui Crystal structure of catena-poly[(μ3-5-carboxy-2-(pyridin-4-yl)benzoato-κ5 O,O′:O′′,O′′′:O′′′)(1,10-phenanthroline-κ2 N,N′)cadmium(II)], C100H60N12O16Cd4 Zeitschrift für Kristallographie - New Crystal Structures, 2018, 233, 755-756 |
| 8106523 | CIF | C30 H14 Cl2 F4 I2 N4 | I 1 2/a 1 | 17.3143; 8.7081; 19.6795 90; 101.795; 90 | 2904.5 | Wang, Jian-Ge; Wang, Weizhou Crystal structure of halogen-bonded 2-chloro-1,10-phenanthroline—1,4-diiodotetrafluorobenzene (2/1), C30H14Cl2F4I2N4 Zeitschrift für Kristallographie - New Crystal Structures, 2017, 232, 323-324 |
| 8107229 | CIF | C24 H16 Br2 N2 O4 Zn | I 1 2/a 1 | 7.4191; 24.458; 25.81 90; 92.426; 90 | 4679.2 | Yang, Xiuyan; Luo, Yingchun Crystal structure of catena-poly[(μ 2-4,4′-bipyridine-κ2 N:N′)-bis(4-bromobenzoato-κ1 O)zinc(II)], C24H16Br2N2O4Zn Zeitschrift für Kristallographie - New Crystal Structures, 2022, 237, 833-835 |
| 8107315 | CIF | C14 H13 Cl N2 O4 | I 1 2/a 1 | 13.257; 16.161; 13.262 90; 97.47; 90 | 2817.2 | Liu, Kun; Han, Qiang; Zhao, Kai-Hui; Zhong, Qi-Di; Zhang, Zhi-Fei Crystal structure of (E)-N′-(2-chloro-6-hydroxybenzylidene)-4- hydroxybenzohydrazide-water (1/1), C14H13Cl1N2O4 Zeitschrift für Kristallographie - New Crystal Structures, 2022, 237, 1135-1136 |
| 8107352 | CIF | C16 H18 O8 Zn | I 1 2/a 1 | 12.152; 5.0051; 27.273 90; 101.536; 90 | 1625.3 | Huang, Yujiao; Li, Ben; Miao, Siyi; Luo, Linhui; Pang, Haixia; Tang, Qiang Crystal structure of diaqua-bis(4-(hydroxymethyl)-benzoato-k1 O)zinc(II), C16H18O8Zn Zeitschrift für Kristallographie - New Crystal Structures, 2023, 238, 57-59 |
| 8107395 | CIF | C11 H14 N2 S2 | I 1 2/a 1 | 11.4278; 8.5816; 25.1115 90; 95.173; 90 | 2452.6 | Duan, Yong-Hua; Yuan, Fei; Hu, Shi-Biao; Bian, Jiang; Guo, Ya-Fei Crystal structure of S-(benzo[d]thiazol-2-yl)-N-(tert-butyl)thiohydroxylamine, C11H14N2S2 Zeitschrift für Kristallographie - New Crystal Structures, 2023, 238, 203-205 |
| 8107629 | CIF | C13 H17 N6 O2 | I 1 2/a 1 | 13.2666; 11.0435; 19.778 90; 92.707; 90 | 2894.4 | Wang, Zhi-Yong; Qian, Peng-Xin; Yang, Xian-Jiong; Zhang, Qi-Long; Xu, Hong; Huang, Ya-Li Crystal structure of 6-(pyridin-3-yl)-1,3,5-triazine-2,4-diamine-sebacic acid (2/1), C13H17N6O2 Zeitschrift für Kristallographie - New Crystal Structures, 2023, 238, 1025-1026 |
| 8107647 | CIF | C33 H34 N4 O10 Re2 | I 1 2/a 1 | 20.817; 7.8774; 21.8896 90; 110.596; 90 | 3360.11 | Habarurema, Gratien; Gerber, Thomas I. A.; Hosten, Eric C.; Betz, Richard Crystal structure of fac-tricarbonyl-2-((E)-(3-amino-2-hydroxypropylimino) methyl)phenol rhenium(I) toluene solvate, C33H34N4O10Re2 Zeitschrift für Kristallographie - New Crystal Structures, 2015, 230, 38-40 |
| 8107720 | CIF | C18 H19 Cl N4 O2 S | I 1 2/a 1 | 15.771; 11.101; 22.072 90; 101.986; 90 | 3780 | Schmitt, Bonell; Gerber, Thomas I. A.; Hosten, Eric C.; Betz, Richard Crystal structure of (6E)-2-[(ortho-hydroxy)benzylidene]-1-[4,5-dihydro- 5-(ortho-hydroxy-phenyl)-1,3,4-thiadiazo-2-yl-4-isoproylidenonium]- hydrazine chloride, C18H19ClN4O2S Zeitschrift für Kristallographie - New Crystal Structures, 2015, 230, 69-70 |
| 9000670 | CIF | B4 Ca2 Cl H21 O18 | I 1 2/a 1 | 22.783; 8.745; 17.066 90; 96.705; 90 | 3376.93 | Brown, G. E.; Clark, J. R. Crystal structure of hydrochlorborite, Ca2[B3O3(OH)4.OB(OH)3]Cl.7H2O, a seasonal evaporite mineral American Mineralogist, 1978, 63, 814-823 |
| 9000727 | CIF | Al1.9 Ca0.899 H4 Na0.139 O14 Si4.1 | I 1 2/a 1 | 13.692; 13.643; 13.56 90; 90.5; 90 | 2532.91 | Takeuchi, Y.; Mazzi, F.; Haga, N.; Galli, E. The crystal structure of wairakite American Mineralogist, 1979, 64, 993-1001 |
| 9001106 | CIF | Ce O6 Ti2 | I 1 2/a 1 | 5.178; 8.756; 9.768 90; 93.52; 90 | 442.032 | Nickel, E. H.; Grey, I. E.; Madsen, I. C. Lucasite-(Ce), CeTi2(O,OH)6, a new mineral from Western Australia: Its description and structure American Mineralogist, 1987, 72, 1006-1010 |
| 9001751 | CIF | Ca D4 O6 S | I 1 2/a 1 | 5.674; 15.1049; 6.4909 90; 118.513; 90 | 488.829 | Schofield, P. F.; Knight, K. S.; Stretton, I. C. Thermal expansion of gypsum investigated by neutron powder diffraction T = 4.2 K American Mineralogist, 1996, 81, 847-851 |
| 9001752 | CIF | Ca D4 O6 S | I 1 2/a 1 | 5.6742; 15.1236; 6.5018 90; 118.495; 90 | 490.357 | Schofield, P. F.; Knight, K. S.; Stretton, I. C. Thermal expansion of gypsum investigated by neutron powder diffraction T = 150 K American Mineralogist, 1996, 81, 847-851 |
| 9001753 | CIF | Ca D4 O6 S | I 1 2/a 1 | 5.6769; 15.2074; 6.5277 90; 118.494; 90 | 495.279 | Schofield, P. F.; Knight, K. S.; Stretton, I. C. Thermal expansion of gypsum investigated by neutron powder diffraction T = 320 K American Mineralogist, 1996, 81, 847-851 |
| 9002027 | CIF | N O P | I 1 2/a 1 | 8.5173; 4.7453; 10.399 90; 90; 90 | 420.298 | Chateau, C.; Haines, J.; Leger, J. M.; LeSauze, A.; Marchand, R. A moganite-type phase in the silica analog phosphorus oxynitride American Mineralogist, 1999, 84, 207-210 |
| 9002182 | CIF | K0.46 Mn1.988 O9.439 Si3.184 | I 1 2/a 1 | 5.55; 13.539; 25.134 90; 93.928; 90 | 1884.17 | Noe, D. C.; Veblen, D. R. Incommensurate modulation and the crystal structure of ganophyllite American Mineralogist, 1999, 84, 1088-1098 |
| 9002639 | CIF | H8 K2 Mg O12 S2 | I 1 2/a 1 | 11.78; 9.486; 19.73 90; 95.23; 90 | 2195.55 | Hertweck, B.; Giester, G.; Libowitzky, E. The crystal structures of the low-temperature phases of leonite-type compounds, K2Me(SO4)2.4H2O (Me=Mg,Mn,Fe) Sample: K2Mg(SO4)2.4H2O, T = 170 K American Mineralogist, 2001, 86, 1282-1292 |
| 9002642 | CIF | H8 K2 Mn O12 S2 | I 1 2/a 1 | 12.035; 9.549; 19.839 90; 94.99; 90 | 2271.3 | Hertweck, B.; Giester, G.; Libowitzky, E. The crystal structures of the low-temperature phases of leonite-type compounds, K2Me(SO4)2.4H2O (Me=Mg,Mn,Fe) Sample: K2Mn(SO4)2.4H2O, T = 185 K American Mineralogist, 2001, 86, 1282-1292 |
| 9002648 | CIF | O2 Si | I 1 2/a 1 | 8.7371; 4.8692; 10.7217 90; 90.193; 90 | 456.127 | Heaney, P. J.; Post, J. E. Evidence for an I2/a to Imab phase transition in the silica polymorph moganite at ~570 K Sample: T = 298 K, neutron American Mineralogist, 2001, 86, 1358-1366 |
| 9004424 | CIF | As3 Cd Cu1.5 H4 O14 Zn2 | I 1 2/a 1 | 11.654; 12.78; 6.84 90; 99.11; 90 | 1005.89 | Cooper, M. A.; Hawthorne, F. C. The crystal structure of keyite, Cu3(Zn,Cu)4Cd2(AsO4)6(H2O)2, an oxysalt mineral with essential cadmium The Canadian Mineralogist, 1996, 34, 623-630 |
| 9004732 | CIF | As3 Ba0.01 Ca0.68 Fe0.27 Mg0.52 Mn2.21 Na1.25 O12 Pb0.06 | I 1 2/a 1 | 6.8113; 13.0358; 11.3245 90; 100.25; 90 | 989.464 | Tait, K. T.; Hawthorne, F. C. Refinement of the crystal structure of arseniopleite: Confirmation of its status as a valid species The Canadian Mineralogist, 2003, 41, 71-77 |
| 9004840 | CIF | Al0.06 As3 Ca0.01 Cu1.6 Fe0.25 K0.03 Mg2.09 Na0.77 O12 Pb0.01 | I 1 2/a 1 | 6.752; 12.739; 11.068 90; 100.37; 90 | 936.45 | Tait, K. T.; Hawthorne, F. C. Johillerite from Tolbachik, Kamchatka Peninsula, Russia: Crystal-structure refinement and chemical composition The Canadian Mineralogist, 2004, 42, 717-722 |
| 9005115 | CIF | O2 Si | I 1 2/a 1 | 8.758; 4.876; 10.715 90; 90.08; 90 | 457.573 | Miehe, G.; Graetsch, H. Crystal structure of moganite: a new structure type of silica European Journal of Mineralogy, 1992, 4, 693-706 |
| 9005600 | CIF | Al2 Ca0.959 H2.04 Na0.041 O13.82 Si4 | I 1 2/a 1 | 13.666; 13.623; 13.531 90; 90.5; 90 | 2519 | Seryotkin, Y. V.; Joswig, W.; Bakakin, V. V.; Belitsky, I. A.; Fursenko, B. A. High-temperature crystal structure of wairakite Sample: Wai-20, T = 20 deg C European Journal of Mineralogy, 2003, 15, 475-484 |
| 9005748 | CIF | Fe1.1 Mn0.81 O5 P | I 1 2/a 1 | 11.835; 6.328; 9.983 90; 105.81; 90 | 719.363 | Keller, P.; Lissner, F.; Schleid, T. The crystal structure of stanekite, (Fe3+,Mn2+,Fe2+,Mg)2[PO4]O, from Okatjimukuju, Karibib (Namibia), and its relationship to the polymorphs of synthetic Fe2[PO4]O Locality: Okatjimukuju, Karibib, Namibia Note: Uiso(O4) corrected European Journal of Mineralogy, 2006, 18, 113-118 |
| 9006646 | CIF | Ca D4 O6 S | I 1 2/a 1 | 5.6769; 15.2074; 6.5277 90; 118.494; 90 | 495.279 | Knight, K. S.; Stretton, I. C.; Schofield, P. F. Temperature evolution between 50 K and 320 K of the thermal expansion tensor of gypsum derived from neutron powder diffraction data Sample: T = 320 K Physics and Chemistry of Minerals, 1999, 26, 477-483 |
| 9007883 | CIF | Al As Cu2 H12 O12 | I 1 2/a 1 | 12.664; 7.563; 9.914 90; 91.32; 90 | 949.289 | Burns, P. C.; Eby, R. K.; Hawthorne, F. C. Refinement of the structure of liroconite, a heteropolyhedral framework oxysalt mineral Acta Crystallographica, Section C, 1991, 47, 916-919 |
| 9007887 | CIF | Dy0.028 Er0.018 Gd0.007 H4 O6 P Y0.947 | I 1 2/a 1 | 5.578; 15.006; 6.275 90; 117.83; 90 | 464.488 | Kohlmann, M.; Sowa, H.; Reithmayer, K.; Schulz, H.; Kruger, R. R.; Abriel, W. Structure of a Y(1-x)(Gd,Dy,Er)xPO4*2H2O microcrystal using synchrotron radiation Note: anisoU's taken from ICSD Note: isostructural with gypsum Acta Crystallographica, Section C, 1994, 50, 1651-1652 |
| 9008178 | CIF | Ca0.1 F Fe0.25 Mg0.7 Mn0.95 O4 P | I 1 2/a 1 | 12.065; 6.454; 9.937 90; 107.093; 90 | 739.591 | Waldrop, L. The crystal structure of triplite, (Mn,Fe)2FPO4 Zeitschrift fur Kristallographie, 1969, 130, 1-14 |
| 9008387 | CIF | Al1.8 H4 Na1.8 O14 Si4 | I 1 2/a 1 | 13.689; 13.676; 13.665 90; 90.38; 90 | 2558.18 | Pechar, F. The crystal structure of natural monoclinic analcime (NaAlSi2O6*H2O) Note: z(H1) adjusted to match reported bond angle Zeitschrift fur Kristallographie, 1988, 184, 63-69 |
| 9009485 | CIF | As2.892 Ca1.91 Mg0.56 Mn1.77 Na1.376 O12 P0.09 Pb0.384 V0.018 | I 1 2/a 1 | 6.855; 13.147; 11.479 90; 98.97; 90 | 1021.87 | Ercit, T. S. Caryinite revisited Mineralogical Magazine, 1993, 57, 721-727 |
| 9009712 | CIF | F0.68 Fe0.88 H2 Mg0.89 Mn0.23 O4.32 P | I 1 2/a 1 | 12.035; 6.432; 9.799 90; 108.12; 90 | 720.914 | Tadini C Magniotriplite: its crystal structure and relation to the triplite-triploidite group Locality: a pegmatite of the Valmy, Alberes massif, Pyrenees, France Bulletin de Mineralogie, 1981, 104, 677-680 |
| 9009751 | CIF | Ce Nb O4 | I 1 2/a 1 | 5.535; 11.3991; 5.159 90; 94.6; 90 | 324.454 | Santoro A; Marezio M; Roth R S; Minor D Neutron powder diffraction study of the structures of CeTaO4, CeNbO4, and NdTaO4 Journal of Solid State Chemistry, 1980, 35, 167-175 |
| 9009753 | CIF | Nd O4 Ta | I 1 2/a 1 | 5.5115; 11.232; 5.1112 90; 95.71; 90 | 314.84 | Santoro, A.; Marezio, M.; Roth, R. S.; Minor, D. Neutron powder diffraction study of the structures of CeTaO4, CeNbO4, and NdTaO4 Journal of Solid State Chemistry, 1980, 35, 167-175 |
| 9009872 | CIF | C2 H8 Cl3 Cu N | I 1 2/a 1 | 12.09; 8.63; 14.49 90; 97.5; 90 | 1498.91 | Willett, Roger D. Crystal structure and optical properties of (CH3)2NH2CuCl3 Journal of Chemical Physics, 1966, 44, 39-42 |
| 9011735 | CIF | Fe0.48 Mn1.436 O5 P | I 1 2/a 1 | 11.888; 6.409; 9.804 90; 106.17; 90 | 717.418 | Keller, P.; Lissner, F.; Schleid, T. The crystal structure of joosteite, (Mn2+,Mn3+,Fe3+)2[PO4]O, from the Helikon II mine, Karibib (Namibia), and its relationship to stanekite, (Fe3+,Mn2+,Fe2+,Mg)2[PO4]O Note: M1 and M2 Fe/Mn occupancies not determined, below are estimates Locality: Helikon II mine, Karibib, Namibia Neues Jahrbuch fur Mineralogie, Abhandlungen, 2007, 184, 225-230 |
| 9011803 | CIF | Al Ca0.5 H2 O7 Si2 | I 1 2/a 1 | 13.694; 13.644; 13.576 90; 90.46; 90 | 2536.47 | Henderson, C. M. B.; Bell, A. M. T.; Kohn, S. C.; Page, C. S. Leucite-pollucite structure-type variability and the structure of a synthetic end-member calcium wairakite (CaAl2Si4O12*2(H2O)) Mineralogical Magazine, 1998, 62, 165-178 |
| 9012363 | CIF | S16 | I 1 2/a 1 | 19.541; 9.431; 8.831 90; 105.11; 90 | 1571.21 | Steudel, R.; Steidel, J.; Reinhardt, R. X-ray structural analyses of cyclodecasulfur (S10) and of a cyclohexasulfur-cyclodecasulfur molecular addition compound (S6*S10) Locality: synthetic Sample: at T = 163 K Note: structure pertaining to mix of S6 and S10 Zeitschrift fur Naturforschung B, 1983, 38, 1548-1556 |
| 9014205 | CIF | Ca0.978 H8 O10 Sr0.022 V2 | I 1 2/a 1 | 14.6389; 6.9591; 17.052 90; 102.568; 90 | 1695.52 | Kampf, A. R.; Marty, J.; Nash, B. P.; Plasil, J.; Kasatkin, A. V.; Skoda, R. Calciodelrioite, Ca(VO3)2(H2O)4, the Ca analogue of delrioite, Sr(VO3)2(H2O)4 Mineralogical Magazine, 2012, 76, 2803-2817 |
| 9014603 | CIF | As0.27 Ca0.05 Dy0.07 Er0.05 Gd0.02 Nb0.68 Nd0.01 O4 Si0.01 Ta0.01 Tb0.01 Th0.01 U0.02 W0.06 Y0.7 Yb0.01 | I 1 2/a 1 | 5.1794; 11.089; 5.1176 90; 91.282; 90 | 293.853 | Guastoni, A.; Camara, F.; Nestola, F. Arsenic-rich fergusonite-beta-(Y) from Mount Cervandone (Western Alps, Italy): Crystal structure and genetic implications American Mineralogist, 2010, 95, 487-494 |
| 9015469 | CIF | Al Na O6 Si2 | I 1 2/a 1 | 13.7249; 13.527; 13.6938 90; 90.18; 90 | 2542.33 | Likhachieva, A. Y.; Rashchenko, S. V.; Seryotkin, Y. V. The deformation mechanism of a pressure-induced phase transition in dehydrated analcime Note: dehydrated, P = 0 GPa Mineralogical Magazine, 2012, 76, 129-142 |
| 9015570 | CIF | O5 Pb2 Te | I 1 2/a 1 | 7.5353; 5.7142; 10.8981 90; 91.33; 90 | 469.126 | Kampf, A. R.; Housley, R. M.; Mills, S. J.; Marty, J.; Thorne, B. Lead-tellurium oxysalts from Otto Mountain near Baker, California: I. Ottoite, Pb2TeO5, a new mineral with chains of tellurate octahedra American Mineralogist, 2010, 95, 1329-1336 |
| 9016228 | CIF | Cu3 H6 O11 V2 | I 1 2/a 1 | 10.6418; 5.8485; 14.4157 90; 95.443; 90 | 893.17 | Yoshida, H.; Yamaura, J.; Isobe, M.; Nilsen, G. J.; Hiroi, Z. Orbital Switching in a Frustrated Magnet Nature Communications, 2012, 3, 860-865 |
| 9016970 | CIF | Al Ca0.44 H4.09 O6.045 Si | I 1 2/a 1 | 9.79; 10.437; 9.79 90; 90.97; 90 | 1000.18 | Wadoski-Romeijn E; Armbruster, T. Topotactic transformation and dehydration of the zeolite gismondine to a novel Ca feldspar structure Note: T = 75 C, Path 2 American Mineralogist, 2013, 98, 1988-1997 |
| 9016971 | CIF | Al2 Ca0.946 H2 O9 Si2 | I 1 2/a 1 | 9.434; 9.044; 9.695 90; 89.04; 90 | 827.072 | Wadoski-Romeijn E; Armbruster, T. Topotactic transformation and dehydration of the zeolite gismondine to a novel Ca feldspar structure Note: T = 225 C, Path 2 American Mineralogist, 2013, 98, 1988-1997 |
| 9017090 | CIF | Fe1.946 O3 | I 1 2/a 1 | 7.3951; 5.0117; 5.4417 90; 95.666; 90 | 200.695 | Peterson, K. M.; Heaney, P. J.; Post, J. E.; Eng, P. J. A refined monoclinic structure for a variety of "hydrohematite" Note: T = 38 C American Mineralogist, 2015, 100, 570-579 |
| 9017191 | CIF | F Fe0.036 Mn1.964 O4 P | I 1 2/a 1 | 12.109; 6.5162; 10.117 90; 106.16; 90 | 766.737 | Vignola, P.; Gatta, G. D.; Hatert, F.; Guastoni, A.; Bersani, D. On the crystal-chemistry of a near-endmember triplite, Mn2+2(PO4)F, from the Codera Valley (Sondrio Province, Central Alps, Italy) The Canadian Mineralogist, 2014, 52, 235-245 |
| 9017497 | CIF | C2 Cl3 Cu N | I 1 2/a 1 | 12.09; 8.63; 14.49 90; 97.5; 90 | 1498.91 | Willett, R. D. Crystal structure and optical properties of (CH3)2NH2CuCl3 Journal of Chemical Physics, 1966, 44, 39-42 |
Back to the search form
Your own data is not in the COD? Deposit it, thanks!