Crystallography Open Database
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COD ID  |
Links | Formula  |
Space group |
Cell parameters | Cell volume |
Bibliography |
|---|---|---|---|---|---|---|
| 1000001 | CIF | C107 H142 N14 O26 | P 21 21 21 | 48.48; 21.72; 10.74 90; 90; 90 | 11309.1 | Bachet, Bernard; Soyer, Alain; Billy, Isabelle; Mornon, Jean-Paul Pristinamycin complex solved using Shake-and-Bake |
| 1000002 | CIF | C3 D3 O7 Sr | P 1 21/n 1 | 6.341; 16.88; 5.7798 90; 97.6; 90 | 613.2 | Vanhoyland, G.; Bourée, F.; Van Bael, M. K.; Mullens, J.; Van Poucke, L. C. Structure determination and refinement of acid strontium oxalate from X-ray and neutron powder diffraction Journal of Solid State Chemistry, 2001, 157, 283-288 |
| 1000003 | CIF | C3 O6 Sr | P 1 21/c 1 | 7.9661; 9.205; 7.3198 90; 102.104; 90 | 524.8 | G. Vanhoyland; M.K. Van Bael; J. Mullens; L.C. Van Poucke Structure determination of anhydrous acid strontium oxalate by conventional X-ray powder diffraction Powder Diffraction, 2001, 16, 224-226 |
| 1000004 | CIF | C29 H30 Cu I P2 | P -1 | 9.899; 11.729; 12.259 103.442; 96.291; 95.56 | 1364.9 | no bibliography |
| 1000005 | CIF | F16 H3 O6 Sr5 V3 | P 1 21/n 1 | 11.217; 8.1775; 19.887 90; 105.999; 90 | 1753.4 | no bibliography |
| 1000006 | CIF | C22 H25 Cl N2 O8 | P 21 21 21 | 10.93; 12.7162; 15.7085 90; 90; 90 | 2183.3 | Armel Le Bail Personal Communication to COD |
| 1000007 | CIF | Ca Mg O6 Si2 | C 1 2/c 1 | 9.7397; 8.9174; 5.2503 90; 105.866; 90 | 438.631 | Thompson, R. M.; Downs, R. T. The crystal structure of diopside at pressure to 10 GPa Sample: P = 1 atm American Mineralogist, 2008, 93, 177-186 |
| 1000008 | CIF | Ca Mg O6 Si2 | C 1 2/c 1 | 9.7377; 8.9151; 5.2494 90; 105.851; 90 | 438.386 | Thompson, R. M.; Downs, R. T. The crystal structure of diopside at pressure to 10 GPa Sample: P = 0.13 GPa American Mineralogist, 2008, 93, 177-186 |
| 1000009 | CIF | Ca Mg O6 Si2 | C 1 2/c 1 | 9.6808; 8.8488; 5.218 90; 105.606; 90 | 430.513 | Thompson, R. M.; Downs, R. T. The crystal structure of diopside at pressure to 10 GPa Sample: P = 2.32 GPa American Mineralogist, 2008, 93, 177-186 |
| 1000010 | CIF | Ca Mg O6 Si2 | C 1 2/c 1 | 9.6341; 8.7948; 5.1926 90; 105.421; 90 | 424.129 | Thompson, R. M.; Downs, R. T. The crystal structure of diopside at pressure to 10 GPa Sample: P = 4.22 GPa American Mineralogist, 2008, 93, 177-186 |
| 1000011 | CIF | Ca Mg O6 Si2 | C 1 2/c 1 | 9.6135; 8.7695; 5.1813 90; 105.337; 90 | 421.256 | Thompson, R. M.; Downs, R. T. The crystal structure of diopside at pressure to 10 GPa Sample: P = 5.11 GPa American Mineralogist, 2008, 93, 177-186 |
| 1000012 | CIF | Ca Mg O6 Si2 | C 1 2/c 1 | 9.5731; 8.7197; 5.158 90; 105.203; 90 | 415.493 | Thompson, R. M.; Downs, R. T. The crystal structure of diopside at pressure to 10 GPa Sample: P = 7.08 GPa American Mineralogist, 2008, 93, 177-186 |
| 1000013 | CIF | Ca Mg O6 Si2 | C 1 2/c 1 | 9.5557; 8.6951; 5.1474 90; 105.148; 90 | 412.826 | Thompson, R. M.; Downs, R. T. The crystal structure of diopside at pressure to 10 GPa Sample: P = 8.01 GPa American Mineralogist, 2008, 93, 177-186 |
| 1000014 | CIF | Ca Mg O6 Si2 | C 1 2/c 1 | 9.5391; 8.6752; 5.1385 90; 105.106; 90 | 410.536 | Thompson, R. M.; Downs, R. T. The crystal structure of diopside at pressure to 10 GPa Sample: P = 8.88 GPa American Mineralogist, 2008, 93, 177-186 |
| 1000015 | CIF | Ca Mg O6 Si2 | C 1 2/c 1 | 9.527; 8.6587; 5.1306 90; 105.067; 90 | 408.681 | Thompson, R. M.; Downs, R. T. The crystal structure of diopside at pressure to 10 GPa Sample: P = 9.50 GPa American Mineralogist, 2008, 93, 177-186 |
| 1000016 | CIF | Ca Mg O6 Si2 | C 1 2/c 1 | 9.5164; 8.6449; 5.1246 90; 105.033; 90 | 407.164 | Thompson, R. M.; Downs, R. T. The crystal structure of diopside at pressure to 10 GPa Sample: P = 10.16 GPa American Mineralogist, 2008, 93, 177-186 |
| 1000017 | CIF | Al2 O3 | R -3 c :H | 4.7606; 4.7606; 12.994 90; 90; 120 | 255 | Tsirelson, V G; Antipin, M Y; Gerr, R G; Ozerov, R P; Struchkov, Y T Ruby structure peculiarities derived from X-ray data. Localization of chromium atoms and electron deformation density Physica Status Solidi, Sectio A: Applied Research, 1985, 87, 425-433 |
| 1000022 | CIF | Ca O3 Ti | P b n m | 5.38; 5.44; 7.639 90; 90; 90 | 223.6 | Beran, A; Libowitzky, E; Armbruster, T A single-crystal infrared spectroscopic and X-ray diffraction study of untwinned San Benito perovskite containing O H groups Canadian Mineralogist, 1996, 34, 803-809 |
| 1000023 | CIF | Cu3 Fe4 O24 P6 | P -1 | 7.9296; 9.3275; 6.2555 107.16; 101.011; 105.83 | 406.34 | no bibliography |
| 1000025 | CIF | La Ni5 | P 6/m m m | 5.0125; 5.0125; 3.9873 90; 90; 120 | 86.76 | Kisi, E. H.; Buckley, C. E.; Gray, E. M. The hydrogen activation of LaNi~5~ Journal of Alloys and Compounds, 1992, 185, 369-384 |
| 1000026 | CIF | B2 Mg | P 6/m m m | 3.085; 3.085; 3.523 90; 90; 120 | 29.04 | J. Appl. Chem. USSR, engl. trans., 1971, 44, 970-974 |
| 1000027 | CIF | Mg O4 S | C m c m | 5.182; 7.893; 6.506 90; 90; 90 | 266.1 | Rentzeperis, P J; Soldatos, C T The Crystal Structure of the Anhydrous Magnesium Sulfate Acta Crystallographica (1,1948-23,1967), 1958, 11, 686-688 |
| 1000028 | CIF | Al6 Cl2 Na8 O24 Si6 | P -4 3 n | 8.875; 8.875; 8.875 90; 90; 90 | 699 | Hassan, I.; Grundy, H. D. The Crystal Structures of Sodalite-Group Minerals Acta Crystallographica, Section B: Structural Science, 1984, 40, 6-13 |
| 1000029 | CIF | Al2.7 N15.1 O0.9 Si9.3 Y0.5 | P 3 1 c | 7.82927; 7.82927; 5.70757 90; 90; 120 | 303 | Izumi, F.; Mitomo, M.; Bando, Y. Rietveld refinements for calcium and yttrium containing α-sialons Journal of Materials Science, 1984, 19, 3115-3120 |
| 1000030 | CIF | Ba2 Cu3 O6.9 Y | P m m m | 3.8203; 3.88548; 11.68349 90; 90; 90 | 173.4 | Williams, A; Kwei, G H; Dreele, R B von; Larson, A C; Raistrick, I D; Bish, D L Joint X-ray and neutron refinement of the structure of superconducting YBa~2~Cu~3~O~7-x~: precision structure, anisotropic thermal parameters, strain and cation disorder Physical Review, Serie 3. B - Condensed Matter (18,1978-), 1988, 37, 7960-7962 |
| 1000031 | CIF | Ba2 Cu4 O8 Y | A m m m | 3.8402; 3.8708; 27.2309 90; 90; 90 | 404.8 | Lightfoot, P.; Pei, S.; Jorgensen, J. D.; Yamada, Y.; Matsumoto, T.; Izumi, F.; Kodama, Y. Redetermination of the structure of the 80 K superconductor YBa~2~Cu~4~O~8~ by time-of-flight neutron powder diffraction Acta Crystallographica Section C, 1991, 47, 1143-1145 |
| 1000032 | CIF | Al2 O3 | R -3 c :H | 4.7605; 4.7605; 12.9956 90; 90; 120 | 255.1 | Lutterotti, L; Scardi, P Simultaneous structure and size-strain refinement by the Rietveld method Journal of Applied Crystallography, 1990, 23, 246-252 |
| 1000033 | CIF | C Ba O3 | P m c n | 5.3126; 8.8958; 6.4284 90; 90; 90 | 303.8 | de Villiers, J. P. R. Crystal structures of aragonite, strontianite, and witherite American Mineralogist, 1971, 56, 758-767 |
| 1000034 | CIF | Al2 Ca O8 Si2 | P -1 | 8.173; 12.869; 14.165 93.113; 115.913; 91.261 | 1336.3 | Wainwright, J E; Starkey, J A refinement of the structure of anorthite Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977), 1971, 133, 75-84 |
| 1000035 | CIF | Al0.34 Ca0.6 Fe0.2 Mg0.9 Na0.1 O6 Si1.82 | C 1 2/c 1 | 9.699; 8.844; 5.272 90; 106.97; 90 | 432.5 | Clark, J R; Appleman, D E; Papike, J J Crystal-Chemical Characterization of Clinopyroxenes based on Eight New Structure Refinements Mineralogical Society of America: Special Papers, 1969, 2, 31-50 |
| 1000036 | CIF | H2 Mg3 O12 Si4 | C 1 c 1 | 5.33; 9.18; 28.85 90; 93.25; 90 | 1409.3 | Hendricks, S B; Jefferson, M E Crystal structure of vermiculites and mixed vermiculite-chlorites American Mineralogist, 1938, 23, 851-862 |
| 1000037 | CIF | Ba O4 S | P n m a | 8.884; 5.458; 7.153 90; 90; 90 | 346.8 | Colville, A A; Staudhammer, K A Refinement of the Structure of Barite American Mineralogist, 1967, 52, 1877-1880 |
| 1000038 | CIF | Al Fe H2 K Mg2 O12 Si3 | C 1 2/m 1 | 5.345; 9.258; 10.222 90; 100.23; 90 | 497.8 | Brigatti, M F; Davoli, P Crystal structure refinement of 1M plutonic biotites American Mineralogist, 1990, 75, 305-313 |
| 1000039 | CIF | Al6 Ca9 O18 | P a -3 | 15.263; 15.263; 15.263 90; 90; 90 | 3555.7 | Mondal, P; Jeffery, J W The crystal structure of tricalcium aluminate, Ca~3~ Al~2~ O~6~ Acta Crystallographica B (24,1968-38,1982), 1975, 31, 689-697 |
| 1000040 | CIF | Al0.6 Ca2 Fe1.4 O5 | I b m 2 | 5.588; 14.61; 5.38 90; 90; 90 | 439.2 | Colville, A A; Geller, S Crystal structures of Ca~2~ Fe~1.43~ Al~0.57~ O~5~ and Ca~2~ Fe~1.28~ Al~0.72~ O~5~ Acta Crystallographica B (24,1968-38,1982), 1972, 28, 3196-3200 |
| 1000041 | CIF | Cl Na | F m -3 m | 5.62; 5.62; 5.62 90; 90; 90 | 177.5 | Abrahams, S C; Bernstein, J L Accuracy of an automatic diffractometer. measurement of the sodium chloride structure factors Acta Crystallographica (1,1948-23,1967), 1965, 18, 926-932 |
| 1000042 | CIF | Al3 H2 K O12 Si3 | C 1 2/c 1 | 5.189; 8.995; 20.09698 90; 95.18; 90 | 934.2 | Gatineau, L Localisation des remplacements isomorphiques dans la Muscovite Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences (1884 - 1965), 1963, 256, 4648-4649 |
| 1000043 | CIF | Ca F2 | F m -3 m | 5.462; 5.462; 5.462 90; 90; 90 | 163 | Cheetham, A K; Fender, B E F; Cooper, M J Defect structure of calcium fluoride containing excess anions: I. Bragg scattering Journal of Physics C, 1971, 4, 3107-3121 |
| 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 |
| 1000045 | CIF | Ca H2 O2 | P -3 m 1 | 3.5862; 3.5862; 4.8801 90; 90; 120 | 54.4 | Busing, W R; Levy, H A Neutron diffraction study of calcium hydroxide Journal of Chemical Physics, 1957, 26, 563-568 |
| 1000046 | CIF | Ca5 H10 O22 Si6 | I 1 2/m 1 | 5.593; 3.645; 22.45599 90; 96.97; 90 | 454.4 | Hoffmann, C; Armbruster, T Clinotobermorite, Ca5 (Si3 O8 (O H))2 . 4(H2 O) Ca5 (Si6 O17) . 5 (H2 O), a natural C-S-H(I) type cement mineral: determination of the substructure Zeitschrift fuer Kristallographie (149,1979-), 1997, 212, 863-873 |
| 1000047 | CIF | Mg2 O6 Si2 | P b c a | 18.25099; 8.814; 5.181 90; 90; 90 | 833.4 | Yang, H X; Ghose, S High temperature single crystal X-ray diffraction studies of the ortho- proto phase transition in enstatite, Mg2 Si2 O6 at 1360 K Physics and Chemistry of Minerals (Germany), 1995, 22, 300-310 |
| 1000048 | CIF | Al2 Ca2 O7 Si | P -4 21 m | 7.685; 7.685; 5.0636 90; 90; 90 | 299.1 | Swainson, I P; Dove, M T; Schmahl, W W; Putnis, A Neutron Diffraction Study of the Akermanite-Gehlenite Solid Solution Series Physics and Chemistry of Minerals (Germany), 1992, 19, 185-195 |
| 1000049 | CIF | K2 O4 S | P 63/m m c | 5.947; 5.947; 8.375 90; 90; 120 | 256.5 | Miyake, M; Morikawa, H; Iwai, S I Structure Reinvestigation of the High-Temperature Form of K~2~ S O~4~ Acta Crystallographica B (24,1968-38,1982), 1980, 36, 532-536 |
| 1000050 | CIF | Cl K | P m -3 m | 3.634; 3.634; 3.634 90; 90; 90 | 48 | Will, G Energiedispersion und Synchrotronstrahlung: Eine neue Methode und eine neue Strahlenquelle fuer die Roentgenbeugung Fortschritte der Mineralogie, 1981, 59, 31-94 |
| 1000051 | CIF | K N O3 | R 3 m :H | 5.487; 5.487; 9.156 90; 90; 120 | 238.7 | Nimmo, J. K.; Lucas, B. W. The crystal structures of γ- and β-KNO~3~ and the α ←γ ←β phase transformations Acta Crystallographica B (24,1968-38,1982), 1976, 32, 1968-1971 |
| 1000052 | CIF | C4 Ca Mg3 O12 | R 3 2 :H | 9.5027; 9.5027; 7.8212 90; 90; 120 | 611.6 | Dollase, W A; Reeder, R J Crystal structure refinement of Huntite Ca Mg~3~ (C O~3~)~4~ with X-ray powder data American Mineralogist, 1986, 71, 163-166 |
| 1000053 | CIF | Mg O | F m -3 m | 4.217; 4.217; 4.217 90; 90; 90 | 75 | Sasaki, Satoshi; Fujino, Kiyoshi; Takéuchi, Yoshio X-Ray Determination of Electron-Density Distributions in Oxides, MgO, MnO, CoO, and NiO, and Atomic Scattering Factors of their Constituent Atoms Proceedings of the Japan Academy, Series B: Physical and Biological Sciences, 1979, 55, 43-48 |
| 1000054 | CIF | H2 Mg O2 | P -3 m 1 | 3.142; 3.142; 4.766 90; 90; 120 | 40.7 | Zigan, F; Rothbauer, R Neutronenbeugungsmessungen am Brucit Neues Jahrbuch fuer Mineralogie. Monatshefte (Band=Jahr) (1950-), 1967, 1967, 137-143 |
| 1000055 | CIF | B6 La | P m -3 m | 4.157597; 4.157597; 4.157597 90; 90; 90 | 71.87 | Zavalij, P |
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