Crystallography Open Database
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COD ID | Links | Formula | Space group | Cell parameters | Cell volume | Bibliography |
---|---|---|---|---|---|---|
1542190 | CIF | Ga2 Ge2 S8 | I -4 2 d | 11.2864; 11.2864; 19.214 90; 90; 90 | 2447.53 | Zheng Nanfeng; Bu Xianhui; Wang Bing; Feng Pingyun Microporous and photoluminescent chalcogenide zeolite analogs Science, 2002, 298, 2366-2369 |
1542192 | CIF | Ga2 Ge2 S8 | I -4 2 d | 11.599; 11.599; 19.817 90; 90; 90 | 2666.12 | Zheng Nanfeng; Wang Bing; Bu Xianhui; Feng Pingyun Microporous and photoluminescent chalcogenide zeolite analogs Science, 2002, 298, 2366-2369 |
1546360 | CIF | Al0.005 B0.071 H0.033 Na0.043 O2 Si0.924 | P 6/m m m | 14.1145; 14.1145; 24.8822 90; 90; 120 | 4292.9 | Leonowicz, Michael E.; Lawton, Jeffrey A.; Lawton, Stephen L.; Rubin, Mae K. MCM-22: a molecular sieve with two independent multidimensional channel systems Science, 1994, 264, 1910-1913 |
1547472 | CIF | Ca0.08 Fe1.6 Mg2.8 Mn0.04 Na0.12 O12 Si3.6 | P n m a | 5.05; 6.92; 4.82 90; 90; 90 | 168.44 | Oliver Tschauner; Chi Ma; John R. Beckett; Clemens Prescher; Vitali B. Prakapenka; George R. Rossman Bridgmanite - the most abundant mineral in Earth discovered in the Tenham L6 Chondrite Science, 2014, 346, 1100-1102 |
1548348 | CIF | C8 H9 N O2 | P c a b | 7.232; 11.76; 17.16 90; 90; 90 | 1459.43 | Palatinus, Lukáš; Brázda, Petr; Boullay, Philippe; Perez, Olivier; Klementová, Mariana; Petit, Sebastien; Eigner, Václav; Zaarour, Moussa; Mintova, Svetlana Hydrogen positions in single nanocrystals revealed by electron diffraction Science, 2017, 355, 166-169 |
1548349 | CIF | Al2 Co1.13 H11.223 O20 P4 | P 1 21/n 1 | 8.4589; 16.5069; 5.0726 90; 90.086; 90 | 708.29 | Palatinus, Lukáš; Brázda, Petr; Boullay, Philippe; Perez, Olivier; Klementová, Mariana; Petit, Sebastien; Eigner, Václav; Zaarour, Moussa; Mintova, Svetlana Hydrogen positions in single nanocrystals revealed by electron diffraction Science, 2017, 355, 166-169 |
1548350 | CIF | Al2 Co1.224 H10.954 O20 P4 | P 1 21/n 1 | 8.395; 16.3; 5.033 90; 90.44; 90 | 688.7 | Palatinus, Lukáš; Brázda, Petr; Boullay, Philippe; Perez, Olivier; Klementová, Mariana; Petit, Sebastien; Eigner, Václav; Zaarour, Moussa; Mintova, Svetlana Hydrogen positions in single nanocrystals revealed by electron diffraction Science, 2017, 355, 166-169 |
1566647 | CIF | D2 O | P 1 21/a 1 | 9.2417; 7.4724; 10.297 90; 109.687; 90 | 669.521 | Salzmann, C. G.; Radaelli, P. G.; Hallbrucker, A.; Mayer, E.; Finney, J. L. The preparation and structures of hydrogen ordered phases of ice Science, 2006, 311, 1758 |
1566648 | CIF | D2 O | P 21 21 21 | 8.3499; 8.1391; 4.0825 90; 90; 90 | 277.449 | Salzmann, C. G.; Radaelli, P. G.; Hallbrucker, A.; Mayer, E.; Finney, J. L. The preparation and structures of hydrogen ordered phases of ice Science, 2006, 311, 1758 |
3000217 | CIF | C27 H38 F N4 O11 P | P 21 21 21 | 5.34; 19.53; 29.98 90; 90; 90 | 3126.62 | Brázda, Petr; Palatinus, Lukáš; Babor, Martin Electron diffraction determines molecular absolute configuration in a pharmaceutical nanocrystal Science, 2019, 364, 667-669 |
5000067 | CIF | C6 H12 O6 | P 21 21 21 | 10.36; 14.84; 4.97 90; 90; 90 | 764.1 | Brown, G. M.; Levy, H. A. α-D-Glucose: Precise Determination of Crystal and Molecular Structure by Neutron-Diffraction Analysis Science, 1965, 147, 1038-1039 |
5000129 | CIF | C27 H32 I N3 O4 | P 1 21 1 | 14.21; 7.65; 13.24 90; 115.53; 90 | 1298.74 | Baker, R. W.; Chothia, C.; Pauling, P.; Weber, H. P. Molecular Structure of LSD Science, 1972, 178, 614-615 |
9009215 | CIF | H2 O | P 42/n m c :1 | 6.27; 6.27; 5.79 90; 90; 90 | 227.622 | Kamb, B. Structure of ice VI Science, 1965, 150, 205-209 |
9009216 | CIF | B15 H20 N3 O32 | C 1 2/c 1 | 25.27; 9.65; 11.56 90; 94.28; 90 | 2811.11 | Merlino S; Sartori F Ammonioborite: New borate polyion and its structure Science, 1971, 171, 377-379 |
9009217 | CIF | Mg O3 Si | C m c m | 2.456; 8.042; 6.093 90; 90; 90 | 120.344 | Murakami, M.; Hirose, K.; Kawamura, K.; Sata, N.; Ohishi, Y. Post-perovskite phase transition in MgSiO3 Sample: P = 121 GPa, T = 300 K Note: CaIrO3-type structure from ab initio calculations using observed cell parameters Science, 2004, 304, 855-858 |
9009218 | CIF | O2 Si | P a -3 | 3.9299; 3.9299; 3.9299 90; 90; 90 | 60.694 | Kuwayama, Y.; Hirose, K.; Sata, N.; Ohishi, Y. The pyrite-type high-pressure form of silica Sample: P = 271 GPa, T = 300 K Science, 2005, 309, 923-925 |
9011550 | CIF | Cs | F m -3 m | 5.984; 5.984; 5.984 90; 90; 90 | 214.277 | Hall, H. T.; Merrill, L.; Barnett, J. D. High-pressure polymorphism in cesium Sample: at P = 4.1 GPa & T = 27 C Note: known as Cesium-II Note: stable between 2.37 GPa & 4.22 GPa Science, 1964, 146, 1297-1299 |
9011551 | CIF | Cs | F m -3 m | 5.8; 5.8; 5.8 90; 90; 90 | 195.112 | Hall, H. T.; Merrill, L.; Barnett, J. D. High-pressure polymorphism in cesium Sample: at P = 4.25 GPa & T = 27 C Note: known as Cesium-III Note: stable between 4.22 GPa & 4.27 GPa Science, 1964, 146, 1297-1299 |
9011552 | CIF | Al4 B12 Be4 Cs O28 | P -4 3 m | 7.319; 7.319; 7.319 90; 90; 90 | 392.062 | Buerger, M. J.; Taxer, K. Rhodizite. Structure and composition Science, 1966, 152, 500-502 |
9011553 | CIF | Cd Ge O3 | I 41/a | 12.406; 12.406; 12.256 90; 90; 90 | 1886.31 | Prewitt, C. T.; Sleight, A. W. Garnet-like structures of high-pressure cadmium germanate and calcium germanate Note: changed O2(y) to -.0500 to match reported bond distances Science, 1969, 163, 386-387 |
9011554 | CIF | Fe2 Na O15 Si6 | C m c e | 14.31; 17.28; 10.11 90; 90; 90 | 2499.97 | Merlino, S. Tuhualite crystal structure Locality: Mayor Island, New Zealand Note: Position of H2O not determined in paper Science, 1969, 166, 1399-1401 |
9011555 | CIF | B15 H1.6 N3 O32 | C 1 2/c 1 | 25.27; 9.65; 11.56 90; 94.28; 90 | 2811.11 | Merlino, S.; Sartori, F. Ammonioborite: New borate polyion and its structure Science, 1971, 171, 377-379 |
9011556 | CIF | Li | I m -3 m | 3.285; 3.285; 3.285 90; 90; 90 | 35.449 | Olinger, B.; Shaner, J. W. Lithium, compression and high-pressure structure Sample: at P = 3.3 GPa, T = 296 K Note: film # 2-3 Science, 1983, 219, 1071-1072 |
9011557 | CIF | Li | I m -3 m | 3.272; 3.272; 3.272 90; 90; 90 | 35.03 | Olinger, B.; Shaner, J. W. Lithium, compression and high-pressure structure Sample: at P = 3.5 GPa, T = 296 K Note: film # 4-4 Science, 1983, 219, 1071-1072 |
9011558 | CIF | Li | I m -3 m | 3.216; 3.216; 3.216 90; 90; 90 | 33.262 | Olinger, B.; Shaner, J. W. Lithium, compression and high-pressure structure Sample: at P = 4.7 GPa, T = 296 K Note: film # 4-5 Science, 1983, 219, 1071-1072 |
9011559 | CIF | Li | I m -3 m | 3.217; 3.217; 3.217 90; 90; 90 | 33.293 | Olinger, B.; Shaner, J. W. Lithium, compression and high-pressure structure Sample: at P = 4.7 GPa, T = 296 K Note: film # 2-4 Science, 1983, 219, 1071-1072 |
9011560 | CIF | Li | I m -3 m | 3.161; 3.161; 3.161 90; 90; 90 | 31.584 | Olinger, B.; Shaner, J. W. Lithium, compression and high-pressure structure Sample: at P = 6.6 GPa, T = 296 K Note: film # 2-5 Science, 1983, 219, 1071-1072 |
9011561 | CIF | Li | F m -3 m | 3.9; 3.9; 3.9 90; 90; 90 | 59.319 | Olinger, B.; Shaner, J. W. Lithium, compression and high-pressure structure Sample: at P = 8.0 GPa, T = 296 K Note: film # 4-7 Science, 1983, 219, 1071-1072 |
9011562 | CIF | Li | F m -3 m | 3.855; 3.855; 3.855 90; 90; 90 | 57.289 | Olinger, B.; Shaner, J. W. Lithium, compression and high-pressure structure Sample: at P = 9.6 GPa, T = 296 K Note: film # 2-8 Science, 1983, 219, 1071-1072 |
9011563 | CIF | Li | F m -3 m | 3.843; 3.843; 3.843 90; 90; 90 | 56.756 | Olinger, B.; Shaner, J. W. Lithium, compression and high-pressure structure Sample: at P = 9.8 GPa, T = 296 K Note: film # 4-9 Science, 1983, 219, 1071-1072 |
9011564 | CIF | Li | F m -3 m | 3.832; 3.832; 3.832 90; 90; 90 | 56.27 | Olinger, B.; Shaner, J. W. Lithium, compression and high-pressure structure Sample: at P = 9.9 GPa, T = 296 K Note: film # 4-10 Science, 1983, 219, 1071-1072 |
9011565 | CIF | Li | F m -3 m | 3.828; 3.828; 3.828 90; 90; 90 | 56.094 | Olinger, B.; Shaner, J. W. Lithium, compression and high-pressure structure Sample: at P = 10.1 GPa, T = 296 K Note: film # 4-11 Science, 1983, 219, 1071-1072 |
9011566 | CIF | H | P 63/m m c | 2.659; 2.659; 4.334 90; 90; 120 | 26.537 | Mao, H. K.; Jephcoat, A. P.; Hemley, R. J.; Finger, L. W.; Zha, C. S.; Hazen, R. M.; Cox, D. E. Synchrotron X-ray diffraction measurements of single-crystal hydrogen to 26.5 Gigapascals Sample: at P = 5.40 GPa, T = 300 K Science, 1988, 239, 1131-1133 |
9011567 | CIF | H | P 63/m m c | 2.5058; 2.5058; 4.074 90; 90; 120 | 22.154 | Mao, H. K.; Jephcoat, A. P.; Hemley, R. J.; Finger, L. W.; Zha, C. S.; Hazen, R. M.; Cox, D. E. Synchrotron X-ray diffraction measurements of single-crystal hydrogen to 26.5 Gigapascals Sample: at P = 10.1 GPa, T = 300 K Science, 1988, 239, 1131-1133 |
9011568 | CIF | H | P 63/m m c | 2.393; 2.393; 3.885 90; 90; 120 | 19.267 | Mao, H. K.; Jephcoat, A. P.; Hemley, R. J.; Finger, L. W.; Zha, C. S.; Hazen, R. M.; Cox, D. E. Synchrotron X-ray diffraction measurements of single-crystal hydrogen to 26.5 Gigapascals Sample: at P = 15.0 GPa, T = 300 K Science, 1988, 239, 1131-1133 |
9011569 | CIF | H | P 63/m m c | 2.308; 2.308; 3.703 90; 90; 120 | 17.083 | Mao, H. K.; Jephcoat, A. P.; Hemley, R. J.; Finger, L. W.; Zha, C. S.; Hazen, R. M.; Cox, D. E. Synchrotron X-ray diffraction measurements of single-crystal hydrogen to 26.5 Gigapascals Sample: at P = 21.4 GPa, T = 300 K Science, 1988, 239, 1131-1133 |
9011570 | CIF | H | P 63/m m c | 2.259; 2.259; 3.609 90; 90; 120 | 15.95 | Mao, H. K.; Jephcoat, A. P.; Hemley, R. J.; Finger, L. W.; Zha, C. S.; Hazen, R. M.; Cox, D. E. Synchrotron X-ray diffraction measurements of single-crystal hydrogen to 26.5 Gigapascals Sample: at P = 26.5 GPa, T = 300 K Science, 1988, 239, 1131-1133 |
9011571 | CIF | Fe4.93 H O8 | P 63 m c | 5.928; 5.928; 9.126 90; 90; 120 | 277.733 | Michel, F. M.; Ehm, L.; Antao, S. M.; Lee, P. L.; Chupas, P. J.; Liu, G.; Strongin, D. R.; Schoonen, M. A. A.; Phillips, B. L.; Parise, J. B. The structure of ferrihydrite, a nanocrystalline material Sample: Fhyd6 Science, 2007, 316, 1726-1729 |
9011572 | CIF | Fe4.87 H O8 | P 63 m c | 5.953; 5.953; 9.096 90; 90; 120 | 279.16 | Michel, F. M.; Ehm, L.; Antao, S. M.; Lee, P. L.; Chupas, P. J.; Liu, G.; Strongin, D. R.; Schoonen, M. A. A.; Phillips, B. L.; Parise, J. B. The structure of ferrihydrite, a nanocrystalline material Sample: Fhyd3 Science, 2007, 316, 1726-1729 |
9011573 | CIF | Fe4.75 H O8 | P 63 m c | 5.958; 5.958; 8.965 90; 90; 120 | 275.602 | Michel, F. M.; Ehm, L.; Antao, S. M.; Lee, P. L.; Chupas, P. J.; Liu, G.; Strongin, D. R.; Schoonen, M. A. A.; Phillips, B. L.; Parise, J. B. The structure of ferrihydrite, a nanocrystalline material Sample: Fhyd2 Science, 2007, 316, 1726-1729 |
9013409 | CIF | S Zn | P 63 m c | 3.814; 3.814; 12.46 90; 90; 120 | 156.968 | Frondel, C.; Palache, C. Three new polymorphs of zinc sulfide Science, 1948, 107, 602-602 |
9013410 | CIF | S5 Zn5 | R 3 m :H | 3.83; 3.83; 46.87999 90; 90; 120 | 595.547 | Frondel, C.; Palache, C. Three new polymorphs of zinc sulfide Science, 1948, 107, 602-602 |
9015907 | CIF | Ba10 Ca2 Cl8 H12 Mn O32 Si8 Ti | P 4/m m m | 14.03; 14.03; 5.635 90; 90; 90 | 1109.2 | Khan, A. A.; Baur, W. H. Eight-membered cyclosilicate rings in muirite Science, 1971, 173, 916-918 |
9015957 | CIF | B6 H8 O14 Sr | P 1 21/a 1 | 14.36; 8.198; 9.93 90; 113.92; 90 | 1068.59 | Clark, J. R. Boron-oxygen polyanion in the crystal structure of tunellite Science, 1963, 141, 1178-1179 |
9016503 | CIF | Cu62 S31 | P 1 21/n 1 | 26.897; 15.745; 13.565 90; 90.13; 90 | 5744.67 | Evans, H. T. Djurleite (Cu1.94S) and low chalcocite (Cu2S): New crystal structure studies Science, 1979, 203, 356-358 |
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