Crystallography Open Database
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COD ID  |
Links | Formula  |
Space group |
Cell parameters | Cell volume |
Bibliography |
|---|---|---|---|---|---|---|
| 9014956 | CIF | Ba O9 Si3 Ti | P 3 1 c | 11.3177; 11.3177; 9.6293 90; 90; 120 | 1068.17 | Hejny, C.; Miletich, R.; Jasser, A.; Schouwink, P.; Crichton, W.; Kahlenberg, V. Second-order P6c2-P31c transition and structural crystallography of the cyclosilicate benitoite, BaTiSi3O9, at high pressure Note: P = 5.29 GPa American Mineralogist, 2012, 97, 1749-1763 |
| 9014959 | CIF | Al1.611 Fe0.391 Mg O4 | F d -3 m :2 | 8.1473; 8.1473; 8.1473 90; 90; 90 | 540.806 | Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A. Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F39, disordered at 1000 C for 24 h, then ordered at 550 C Annealing time = Untreated min European Journal of Mineralogy, 2012, 24, 633-643 |
| 9014960 | CIF | Al2.9 Fe0.04 H2 K0.86 Mg0.06 Na0.1 O12 Si3 | C 1 2/c 1 | 5.1906; 9.008; 20.047 90; 95.757; 90 | 932.608 | Guven, N. The crystal structures of 2M1 phengite and 2M1 muscovite Note: sample 2M1 muscovite Zeitschrift fur Kristallographie, 1971, 134, 196-212 |
| 9014961 | CIF | As Cl2 H O3 Pb2 | P 1 21/m 1 | 6.4235; 5.5399; 9.321 90; 90.767; 90 | 331.663 | Siidra, O. I.; Chukanov, N. V.; Pekov, I. V.; Krivovichev, S. V.; Magganas, A.; Katerinopoulos, A.; Voudouris, P. Pb2(AsO2OH)Cl2, a new phase from the Lavrion ancient slags, Greece: occurrence and characterization Mineralogical Magazine, 2012, 76, 597-602 |
| 9014962 | CIF | Al0.55 Ca2 Fe1.45 O5 | I 2 m b | 5.383; 14.61; 5.592 90; 90; 90 | 439.786 | Vanpeteghem, C. B.; Angel, R. J.; Zhao, J.; Ross, N. L.; Redhammer, G. J.; Seifert, F. The effect of oxygen vacancies and aluminium substitution on the high-pressure properties of brownmillerite-structured Ca2Fe2-xAlxO5 Note: x = 0.55 Note: P = 0.0001 GPa Physics and Chemistry of Minerals, 2008, 35, 493-504 |
| 9014967 | CIF | As Fe2 H19 O18 S | P -1 | 7.549; 10.305; 10.904 115.136; 99.798; 92.864 | 749.581 | Majzlan, J.; Lazic, B.; Armbruster, T.; Johnson, M. B.; White, M. A.; Fisher, R. A.; Plasil, J.; Loun, J.; Skoda, R.; Novak, M. Crystal structure, thermodynamic properties, and paragenesis of bukovskyite, Fe2(AsO4)(SO4)(OH)*9H2O Journal of Mineralogical and Petrological Sciences, 2012, 107, 133-148 |
| 9014968 | CIF | Cu5 H2 O14 Pb2.04 Te2 | P 21 n m | 5.2; 9.6225; 11.534 90; 90; 90 | 577.127 | Kampf, A. R.; Mills, S. J.; Housley, R. M.; Marty, J.; Thorne, B. Lead-tellurium oxysalts from Otto Mountain near Baker, California: V. Timroseite, Pb2Cu2+5(Te6+O6)2(OH)2, and paratimroseite, Pb2Cu2+4(Te6+O6)2(H2O)2, two new tellurates with Te-Cu polyhedral sheets American Mineralogist, 2010, 95, 1560-1568 |
| 9014971 | CIF | B5 Ca2 H7 O13 | P 1 21/c 1 | 11.58; 6.9844; 12.352 90; 110.573; 90 | 935.309 | Sun, W.; Huang, Y.-X.; Li, Z.; Pan, Y.; Mi, J.-X. Hydrothermal synthesis and single-crystal X-ray structure refinement of three borates: sibirskite, parasibirskite and priceite Note: T = 173 K The Canadian Mineralogist, 2011, 49, 823-834 |
| 9014973 | CIF | As2.544 Ca2.01 Mg0.446 Mn1.554 Na0.99 O12 V0.456 | I a -3 d | 12.4829; 12.4829; 12.4829 90; 90; 90 | 1945.12 | Nagashima, M.; Armbruster, T. Palenzonaite, berzeliite, and manganberzeliite:(As5+,V5+,Si4+)O4 tetrahedra in garnet structures Mineralogical Magazine, 2012, 76, 1081-1097 |
| 9014974 | CIF | B11 Ca0.301 H7 O22 Sr1.699 | P 1 21 1 | 6.7127; 20.704; 6.6276 90; 119.209; 90 | 803.98 | Grice, J. D.; Pring, A. Veatchite: structural relationships of the three polytypes Note: high-T polytype veatchite-1M, formally known as veatchite-p American Mineralogist, 2012, 97, 489-495 |
| 9014975 | CIF | Ba0.636 Cu O10 Si4 Sr0.364 | P 4/n c c :2 | 7.403; 7.403; 15.9357 90; 90; 90 | 873.347 | Knight, K. S.; Henderson, C. M. B.; Clark, S. M. Structural variations in the wesselsite-effenbergerite (Sr1-xBaxCuSi4O10) solid solution Sample: x = .636 European Journal of Mineralogy, 2010, 22, 411-423 |
| 9014976 | CIF | Ca4.71 F3 Mn0.67 Na1.62 O15 Si4 Ti0.26 Zr0.74 | P -1 | 10.934; 10.991; 7.366 109.43; 109.6; 83.56 | 786.429 | Biagioni, C.; Merlino, S.; Parodi, G. C.; Perchiazzi, N. Crystal chemistry of minerals of the wohlerite group from the Los Archipelago, Guinea The Canadian Mineralogist, 2012, 50, 593-609 |
| 9014977 | CIF | Fe0.093 Mg0.908 O3 Si | P 1 21/c 1 | 17.87; 8.526; 4.9485 90; 92.88; 90 | 752.999 | Zhang, J. S.; Dera, P.; Bass, J. D. A new high-pressure phase transition in natural Fe-bearing orthoenstatite Note: P = 14.26 GPa American Mineralogist, 2012, 97, 1070-1074 |
| 9014978 | CIF | Ag4 As5.78 S15 Sb1.22 Tl5 | P -1 | 8.92; 9.429; 20.062 79.66; 88.84; 62.72 | 1471.6 | Bindi, L.; Nestola, F.; Guastoni, A.; Peruzzo, L.; Ecker, M.; Carampin, R. Raberite, Ti5Ag4As6SbS15, a new Ti-bearing sulfosalt from Lengenbach quarry, Binn valley, Switzerland: description and crystal structure Mineralogical Magazine, 2012, 76, 1153-1163 |
| 9014979 | CIF | Al6.03 B3 Ca0.04 F0.61 Fe0.87 H3.39 Li0.12 Mg1.83 Mn0.09 Na0.88 O30.39 Si6 Ti0.03 | R 3 m :H | 15.955; 15.955; 7.153 90; 90; 120 | 1576.93 | Clark, C. M.; Hawthorne, F. C.; Ottolini, L. Fluor-dravite, NaMg3Al6Si6O18(BO3)3(OH)3F, a new mineral species of the tourmaline group from the Crabtree Emerald mine, Mitchell County, North Carolina: Description and crystal structure The Canadian Mineralogist, 2011, 49, 57-62 |
| 9014981 | CIF | Ca4.16 Ce0.3 F2.96 La0.16 Mn0.02 Na2.08 Nb0.29 Nd0.08 O15.04 Pr0.04 Si4 Sr0.02 Ti0.67 Y0.08 Zr0.04 | P 1 21/c 1 | 7.4132; 5.6816; 18.8455 90; 101.37; 90 | 778.173 | Camara, F.; Sokolova, E.; Hawthorne, F. C. From structure topology to chemical composition. XII. Titanium silicates: the crystal chemistry of rinkite, Na2Ca4REETi(Si2O7)2OF3 Note: sample H-08-02 Mineralogical Magazine, 2011, 75, 2755-2774 |
| 9014982 | CIF | Al7.287 B3 Ca0.685 F0.684 Fe0.06 H3.315 Li1.617 Mn0.036 Na0.245 O30.315 Pb0.01 Si6 Ti0.003 | R 3 m :H | 15.8307; 15.8307; 7.1013 90; 90; 120 | 1541.23 | Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S. Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L16, disordered model The Canadian Mineralogist, 2011, 49, 63-88 |
| 9014983 | CIF | Mg O3 Si | P b c a | 17.933; 8.595; 5.0766 90; 90; 90 | 782.477 | Periotto, B.; Balic-Zunic T; Nestola, F.; Katerinopoulou, A.; Angel, R. J. Re-investigation of the crystal structure of enstatite under high-pressure conditions Note: P = 8.26(6) GPa American Mineralogist, 2012, 97, 1741-1748 |
| 9014984 | CIF | Al6.696 B3 F0.03 Fe1.2 H3.91 Li0.009 Mg1.032 Mn0.039 Na0.49 O30.97 Si5.952 Ti0.009 | R 3 m :H | 15.9476; 15.9476; 7.1578 90; 90; 120 | 1576.53 | Ertl, A.; Schuster, R.; Hughes, J. M.; Ludwig, T.; Meyer, H.-P.; Finger, F.; Dyar, M. D.; Ruschel, K.; Rossman, G. R.; Klotzli, U.; Brandstatter, F.; Lengauer, C. L.; Tillmanns, E. Li-bearing tourmalines in Variscan granitic pegmatites from the Moldanubian nappes, Lower Austria Note: Sample TK42 European Journal of Mineralogy, 2012, 24, 695-715 |
| 9014985 | CIF | Mg1.86 O4 Si0.94 | F d -3 m :2 | 8.1031; 8.1031; 8.1031 90; 90; 90 | 532.051 | Ye, Y.; Brown, D. A.; Smyth, J. R.; Panero, W. R.; Jacobsen, S. D.; Chang, Y. Y.; Townsend, J. P.; Thomas, S. M.; Hauri, E. H.; Dera, P.; Frost, D. J. Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O Note: at room T after heating to T = 685 K American Mineralogist, 2012, 97, 573-582 |
| 9014986 | CIF | H2 O | R -3 c :R | 7.6; 7.6; 7.6 70.1; 70.1; 70.1 | 375.394 | Engelhardt, H.; Kamb, B. Structure of ice IV, a metastable high-pressure phase Note: T = 110 K, synthesized at 4-5.5 kb Journal of Chemical Physics, 1981, 75, 5887-5899 |
| 9014987 | CIF | Mo O3 | P b n m | 3.9624; 13.86; 3.6971 90; 90; 90 | 203.041 | Sitepu, H. Texture and structural refinement using neutron diffraction data from molybdite (MoO3) and calcite (CaCO3) powders and a Ni-rich Ni50.7Ti49.30 alloy Note: March model Powder Diffraction, 2009, 24, 315-326 |
| 9014989 | CIF | Al1.609 Fe0.389 Mg O4 | F d -3 m :2 | 8.1465; 8.1465; 8.1465 90; 90; 90 | 540.646 | Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A. Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F39, disordered at 1000 C for 24 h, then ordered at 650 C Annealing time = 21 min European Journal of Mineralogy, 2012, 24, 633-643 |
| 9014990 | CIF | Al1.463 Fe0.537 Mg1.002 O4 | F d -3 m :2 | 8.1706; 8.1706; 8.1706 90; 90; 90 | 545.459 | Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A. Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 750 C Annealing time = 60 min European Journal of Mineralogy, 2012, 24, 633-643 |
| 9014993 | CIF | C H5 Cl Mg2 O6 | R 3 c :H | 22.6791; 22.6791; 7.22336 90; 90; 120 | 3217.52 | Sugimoto, K.; Dinnebier, R. E.; Schlecht, T. Crystal structure of dehydrated chlorartinite by X-ray powder diffraction Note: this is a dehydrated chlorartinite Powder Diffraction, 2007, 22, 64-67 |
| 9014995 | CIF | Al K0.983 O4 Si | P 3 1 c | 5.156; 5.156; 8.745 90; 90; 120 | 201.334 | Gatta, G. D.; Angel, R. J.; Carpenter, M. A. Low-temperature behavior of natural kalsilite with P31c symmetry: An in situ single-crystal X-ray diffraction study T = 150 K American Mineralogist, 2010, 95, 1027-1034 |
| 9014998 | CIF | C H2 Cu0.94 Mg1.06 O5 | P 1 21/a 1 | 12.9181; 9.3923; 3.1622 90; 111.233; 90 | 357.626 | Perchiazzi, N. Crystal structure determination and Rietveld refinement of rosasite and mcguinnessite Zeitschrift fur Kristallographie Supplement, 2006, 23, 505-510 |
| 9015000 | CIF | Cr2 O3 | R -3 c :H | 4.957; 4.957; 13.5923 90; 90; 120 | 289.242 | Sawada, H. Residual electron density study of chromium sesquioxide by crystal structure and scattering factor refinement Note: anharmonic/atomic scattering factor refinement Materials Research Bulletin, 1994, 29, 239-245 |
| 9015002 | CIF | P2 Pt | P a -3 | 5.6956; 5.6956; 5.6956 90; 90; 90 | 184.764 | Furuseth, S.; Selte, K.; Kjekshus, A. On the solid solubility and structural properties of PdAs2-xSbx, PtP2-xAsx, PtP2-xSbx, PtP2-xBix, PtAs2-xSbx, PtAs2-xBix, PtSb2-xBix, Pdl-mPtmAs2, Pdl-mPtmSb2, Pdl-mAumSb2, and Ptl-mAumSb2 Acta Chemica Scandinavica, 1967, 21, 527-536 |
| 9015003 | CIF | H8 O11 Sr V3 | P 1 21/m 1 | 5.313; 10.495; 8.568 90; 91.14; 90 | 477.657 | Bindi, L.; Carbone, C.; Cabella, R.; Lucchetti, G. Bassoite, SrV3O7*4H2O, a new mineral from Molinello mine, Val Graveglia, eastern Liguria, Italy Mineralogical Magazine, 2011, 75, 2677-2686 |
| 9015006 | CIF | Al7.188 B3 Ca0.628 F0.702 Fe0.021 H3.298 Li1.584 Mn0.207 Na0.297 O30.298 Pb0.023 Si6 | R 3 m :H | 15.8456; 15.8456; 7.1066 90; 90; 120 | 1545.29 | Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S. Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L5, ordered model The Canadian Mineralogist, 2011, 49, 63-88 |
| 9015007 | CIF | Fe Nb0.2 O6 Ta1.8 | P 42/m n m | 4.7515; 4.7515; 9.254 90; 90; 90 | 208.925 | von Heidenstam, O. Neutron and X-ray diffraction studies on tapiolite and some synthetic substances of trirutile structure Note: Crystal A Note: Stalex diffractometer Arkiv for Kemi, 1968, 28, 375-387 |
| 9015008 | CIF | B4 La4 O15 Si3 | P 31 2 1 | 6.827; 6.827; 6.779 90; 90; 120 | 273.625 | Belokoneva, E. L.; Shuvaeva, V. A.; Antipin M Yu; Leonyuk, N. I. Crystal structure of a high-temperature modification of LaBSiO5, a synthetic analog of stillwellite Note: T = 473 K Zhurnal Neorganicheskoi Khimii, 1996, 41, 1097-1101 |
| 9015009 | CIF | Ag3 S3 Sb | R 3 c :H | 11.0464; 11.0464; 8.7211 90; 90; 120 | 921.602 | Laufek, F.; Sejkora, J.; Dusek, M. The role of silver in the crystal structure of pyrargyrite: single crystal X-ray diffraction study Journal of Geosciences, 2010, 55, 161-167 |
| 9015010 | CIF | Cl3 Fe0.52 Na21.48 O40 S10 | I -4 3 d | 15.882; 15.882; 15.882 90; 90; 90 | 4006.04 | Demartin, F.; Campostrini, I.; Castellano, C.; Gramaccioli, C. M.; Russo, M. D'ansite-(Mn), Na21Mn2+(SO4)10Cl3 and d'ansite-(Fe), Na21Fe2+(SO4)10Cl3, two new minerals from volcanic fumaroles Mineralogical Magazine, 2012, 76, 2773-2783 |
| 9015011 | CIF | B Ca H O3 | P 1 21/a 1 | 8.643; 9.523; 3.567 90; 119.23; 90 | 256.206 | Miura, H.; Kusachi, I. Crystal structure of sibirskite (CaHBO3) by Monte Carlo simulation and Rietveld refinement Journal of Mineralogical and Petrological Sciences, 2008, 103, 156-160 |
| 9015014 | CIF | Bi2 Pb3 S6 | P b n m | 10.891; 22.638; 3.9926 90; 90; 90 | 984.377 | Olsen, L. A.; Balic Zunic, T.; Makovicky, E. High-pressure anisotropic distortion of Pb3Bi2S6: a pressure-induced, reversible phase transition with migration of chemical bonds Note: P = 7.92 GPa Note: occupancies not refined Note: phase known as beta-Pb3Bi2S6 Inorganic Chemistry, 2008, 47, 6756-6762 |
| 9015015 | CIF | H6 Na2 O18 Si6 Zr | P b c m | 7.1312; 14.6853; 14.6349 90; 90; 90 | 1532.62 | Grigor'eva, A. A.; Zubkova, N. V.; Pekov, I. V.; Kolitsch, U.; Pushcharovsky, D. Y.; Vigasina, M. F.; Giester, G.; Dordevic, T.; Tillmanns, E.; Chukanov, N. V. Crystal chemistry of elpidite from Kahn Bogdo (Mongolia) and its K- and Rb-exchanged forms Crystallography Reports, 2011, 56, 832-841 |
| 9015019 | CIF | Fe | F m -3 m | 3.49; 3.49; 3.49 90; 90; 90 | 42.509 | Nishihara, Y.; Nakajima, Y.; Akashi, A.; Tsujino, N.; Takahashi, E.; Funakoshi, K.; Higo, Y. Isothermal compression of face-centered cubic iron Note: gamma iron, Sample M620, P = 23.17 GPa, T = 1273 K American Mineralogist, 2012, 97, 1417-1420 |
| 9015020 | CIF | Al1.46 Fe0.538 Mg O4 | F d -3 m :2 | 8.1701; 8.1701; 8.1701 90; 90; 90 | 545.359 | Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A. Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 750 C Annealing time = 3 min European Journal of Mineralogy, 2012, 24, 633-643 |
| 9015023 | CIF | Mg1.92 O4 Si0.98 | F d -3 m :2 | 8.0976; 8.0976; 8.0976 90; 90; 90 | 530.969 | Ye, Y.; Brown, D. A.; Smyth, J. R.; Panero, W. R.; Jacobsen, S. D.; Chang, Y. Y.; Townsend, J. P.; Thomas, S. M.; Hauri, E. H.; Dera, P.; Frost, D. J. Compressibility and thermal expansion of hydrous ringwoodite with 2.5(3) wt% H2O Note: T = 489 K American Mineralogist, 2012, 97, 573-582 |
| 9015024 | CIF | Mg0.125 O1.872 Zr0.875 | F m -3 m | 5.0858; 5.0858; 5.0858 90; 90; 90 | 131.546 | Howard, C. J.; Hill, R. J.; Reichert, B. E. Structures of the ZrO2 polymorphs at room temperature by high-resolution neutron powder diffraction Note: model 3, O displaced along [111] Acta Crystallographica, Section B, 1988, 44, 116-120 |
| 9015025 | CIF | Al Ca0.66 F5 | C 1 2/c 1 | 8.601; 6.2903; 7.219 90; 114.61; 90 | 355.091 | Balic-Zunic T; Garavelli, A.; Mitolo, D.; Acquafredda, P.; Leonardsen, E. Jakobssonite, CaAlF5, a new mineral from fumaroles at the Eldfell and Hekla volcanoes, Iceland Mineralogical Magazine, 2012, 76, 751-760 |
| 9015026 | CIF | Fe5 Si3 | P 63/m c m | 6.7169; 6.7169; 4.696 90; 90; 120 | 183.483 | Santamaria-Perez D; Nuss, J.; Haines, J.; Jansen, M.; Vegas, A. Iron silicides and their corresponding oxides: a high-pressure study of Fe5Si3 Note: P = 4.5 GPa Solid State Sciences, 2004, 6, 673-678 |
| 9015028 | CIF | B F4 H4 N | P n m a | 9.077; 5.679; 7.279 90; 90; 90 | 375.22 | Caron, A. P.; Ragle, J. L. Refinement of the structure of orthorhombic ammonium tetrafluoroborate, NH4BF4 Acta Crystallographica, Section B, 1971, 27, 1102-1107 |
| 9015030 | CIF | Al7.191 B3 Ca0.51 F0.752 Fe0.027 H3.248 Li1.359 Mn0.423 Na0.408 O30.248 Pb0.026 Si6 | R 3 m :H | 15.853; 15.853; 7.12 90; 90; 120 | 1549.65 | Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S. Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L12, ordered model The Canadian Mineralogist, 2011, 49, 63-88 |
| 9015031 | CIF | Dy0.03 Er0.05 Gd0.02 H2 O4 Si0.73 Y0.78 Yb0.12 | I -4 2 d | 6.947; 6.947; 6.133 90; 90; 90 | 295.984 | Malcherek, T.; Mihailova, B.; Schluter, J.; Husdal, T. Atelisite-(Y), a new rare earth defect silicate of the KDP structure type European Journal of Mineralogy, 2012, 24, 1053-1060 |
| 9015032 | CIF | Fe O3 Si | P -1 | 6.628; 7.467; 22.607 115.32; 80.56; 95.49 | 997.26 | Weber, H. P. Ferrosilite III, the high-temperature polymorph of FeSiO3 Acta Crystallographica, Section C, 1983, 39, 1-3 |
| 9015033 | CIF | La O6 Ta Ti | P n m a | 10.942; 7.5831; 5.4614 90; 90; 90 | 453.156 | Thorogood, G. J.; Avdeev, M.; Kennedy, B. J. Structural studies of the aeschynite-euxenite transformation in the series Ln(TiTa)O6 Ln = lanthanide Solid State Sciences, 2010, 12, 1263-1269 |
| 9015034 | CIF | C0.2 H2.912 Al0.4 O3.056 Zn0.6 | R -3 m :H | 3.06616; 3.06616; 22.6164 90; 90; 120 | 184.138 | Lozano, R. P.; Rossi, C.; La Iglesia, A.; Matesanz, E. Zaccagnaite-3R, a new Zn-Al hydrotalcite polytype from El Soplao cave (Cantabria, Spain) Note: polytype zaccagnaite-3R American Mineralogist, 2012, 97, 513-523 |
| 9015035 | CIF | Al7.239 B3 Ca0.487 F0.709 Fe0.111 H3.291 Li1.287 Mn0.363 Na0.435 O30.291 Pb0.022 Si6 Ti0.003 | R 3 m :H | 15.8636; 15.8636; 7.1119 90; 90; 120 | 1549.96 | Lussier, A. J.; Abdu, Y.; Hawthorne, F. C.; Michaelis, V. K.; Aguiar, P. M.; Kroeker, S. Oscillatory zoned liddicoatite from Anjanabonoina, central Madigascar. I. Crystal chemistry and structure by SREF and 11B and 27Al MAS NMR spectroscopy Sample: L1, ordered model The Canadian Mineralogist, 2011, 49, 63-88 |
| 9015037 | CIF | Fe1.4 Mn0.6 O4 Si | P b n m | 4.84857; 10.55545; 6.14054 90; 90; 90 | 314.266 | Redfern, S. A. T.; Knight, K. S.; Henderson, C. M. B.; Wood, B. J. Fe-Mn cation ordering in fayalite-tephroite (FexMn1-x)2SiO4 olivines: A neutron diffraction study Mineralogical Magazine, 1998, 62, 607-615 |
| 9015039 | CIF | Al6.56 Ca2.44 Fe12 Mg0.44 Mn12.2 Na15.13 O120 P30 | P 1 c 1 | 13.4517; 12.5266; 26.6765 90; 101.582; 90 | 4403.57 | Tait, K. T.; Ercit, T. S.; Abdu, Y. A.; Cerny, P.; Hawthorne, F. C. The crystal structure and crystal chemistry of manitobaite, ideally (Na16_)Mn2+25Al8(PO4)30, from Cross Lake, Manitoba Note: green sample The Canadian Mineralogist, 2011, 49, 1221-1242 |
| 9015040 | CIF | As3 Fe4 O21 | P -4 3 m | 7.98; 7.98; 7.98 90; 90; 90 | 508.17 | Mills, S. J.; Hager, S. L.; Leverett, P.; Williams, P. A.; Raudsepp, M. The structure of H3O+ - exchanged pharmacosiderite Mineralogical Magazine, 2010, 74, 487-492 |
| 9015042 | CIF | H14 O14 S Zn4 | P -3 | 8.33; 8.33; 10.54 90; 90; 120 | 633.375 | Groat, L. A. The crystal structure of namuwite, a mineral with Zn in tetrahedral and octahedral coordination, and its relationship to the synthetic basic zinc sulfates Note: U(1,2) for S has been changed to match symmetry constraints. American Mineralogist, 1996, 81, 238-243 |
| 9015045 | CIF | H2 O | R -3 :R | 7.78; 7.78; 7.78 113.1; 113.1; 113.1 | 304.25 | Kamb, B. Ice II: A proton-ordered form of ice Note: T = -75 C, P = 0.3 GPa Acta Crystallographica, 1964, 17, 1437-1449 |
| 9015046 | CIF | Ba O9 Si3 Ti | P -6 c 2 | 6.6031; 6.6031; 9.71 90; 90; 120 | 366.645 | Hejny, C.; Miletich, R.; Jasser, A.; Schouwink, P.; Crichton, W.; Kahlenberg, V. Second-order P6c2-P31c transition and structural crystallography of the cyclosilicate benitoite, BaTiSi3O9, at high pressure Note: P = 2.14 GPa American Mineralogist, 2012, 97, 1749-1763 |
| 9015048 | CIF | Ag4.5 Bi7.4 Pb0.6 S16 Sb1.5 | C 1 2/m 1 | 13.515; 4.098; 26 90; 93; 90 | 1438.02 | Ilinca, G.; Makovicky, E. Note on the definition of borodayevite [Ag5(Fe,Pb)Bi7]13(Sb,Bi)2S17 Note: This structure is based on a theoretical construct, (11P), and is probably not an good model for borodayevite Neues Jahrbuch fur Mineralogie, Monatshefte, 1997, 1997, 337-353 |
| 9015050 | CIF | Be O | P 63 m c | 2.705; 2.705; 4.3927 90; 90; 120 | 27.835 | Hazen, R. M.; Finger, L. W. High-pressure and high-temperature crystal chemistry of beryllium oxide Note: T = 763 K Journal of Applied Physics, 1986, 59, 3728-3733 |
| 9015051 | CIF | Al1.46 Fe0.537 Mg1.002 O4 | F d -3 m :2 | 8.1698; 8.1698; 8.1698 90; 90; 90 | 545.298 | Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A. Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 550 C Annealing time = 35,340 min European Journal of Mineralogy, 2012, 24, 633-643 |
| 9015053 | CIF | Cu1.894 H8 O11 Pb1.934 S1.15 Se0.85 | P 1 21/m 1 | 9.802; 5.675; 9.281 90; 102.443; 90 | 504.141 | Kampf, A. R.; Mills, S. J.; Housley, R. M. The crystal structure of munakataite, Pb2Cu2(Se4+O3)(SO4)(OH)4, from Otto Mountain, San Bernardino County, California, USA Mineralogical Magazine, 2010, 74, 991-998 |
| 9015054 | CIF | Ca O3 Sn | P b n m | 5.4538; 5.6162; 7.8006 90; 90; 90 | 238.93 | Zhao, J.; Ross, N. L.; Angel, R. J. Tilting and distortion of CaSnO3 perovskite to 7 GPa determined from single-crystal X-ray diffraction Note: P = 5.18 GPa Physics and Chemistry of Minerals, 2004, 31, 299-305 |
| 9015055 | CIF | Al3 H O13 Pb2 Si3 | P n m a | 16.4529; 5.6432; 10.3631 90; 90; 90 | 962.183 | Dorsam, G.; Liebscher, A.; Wunder, B.; Franz, G.; Gottschalk, M. Synthesis of Pb-zoisite and Pb-lawsonite Neues Jahrbuch fur Mineralogie, Abhandlungen, 2011, 188, 99-110 |
| 9015056 | CIF | C Fe O3 | R -3 c :H | 4.355; 4.355; 12.54 90; 90; 120 | 205.97 | Lavina, B.; Dera, P.; Downs, R. T.; Yang, W.; Sinogeikin, S.; Meng, Y.; Shen, G.; Schiferl, D. Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P25, P = 54.0 GPa Physical Review B, 2010, 82, 064110-064118 |
| 9015059 | CIF | Fe O2 | P 1 | 10.821; 6.002; 10.514 90; 92.6; 90 | 682.157 | Fernandez-Martinez A; Timon, V.; Roman-Ross G; Cuello, G. J.; Daniels, J. E.; Ayora, C. The structure of schwertmannite, a nanocrystalline iron oxyhydroxysulfate Note: Model 1, positions of sulfate groups not determined American Mineralogist, 2010, 95, 1312-1322 |
| 9015061 | CIF | Al6.79 B O18 Si3 | P n m a | 4.6995; 11.779; 20.1671 90; 90; 90 | 1116.36 | Groat, L. A.; Evans, R. J.; Grew, E. S.; Pieczka, A. The crystal chemistry of As- and Sb-bearing dumortierite Sample: D67 The Canadian Mineralogist, 2012, 50, 855-872 |
| 9015062 | CIF | Al2 As2 H18 Mg O18 | P -1 | 5.4363; 10.5; 7.075 97.701; 110.295; 102.021 | 360.987 | Meisser, N.; Brugger, J.; Krivovichev, S.; Armbruster, T.; Favreau, G. Description and crystal structure of maghrebite, MgAl2(AsO4)2(OH)2*8H2O, from Aghbar, Anti-Atlas, Morocco: first arsenate in the laueite mineral group European Journal of Mineralogy, 2012, 24, 717-726 |
| 9015063 | CIF | Ag0.29 As1.73 Pb2.956 S18 Sb7.794 Tl1.23 | P -1 | 8.0929; 8.761; 22.497 90.868; 97.247; 90.793 | 1581.96 | Orlandi, P.; Biagioni, C.; Bonaccorsi, E.; Moelo, Y.; Paar, W. H. Lead-antimony sulfosalts from Tuscany (Italy). XII. Boscardinite, TiPb4(Sb7As2)S9S18, a new mineral species from the Monte Arsiccio mine: Occurrence and crystal structure Monte Arsiccio, near Sant'Anna di Stazzema, Apuan Alps, Tuscany, Italy The Canadian Mineralogist, 2012, 50, 235-251 |
| 9015065 | CIF | Fe2 O3 | R -3 c :H | 5.0249; 5.0249; 13.7163 90; 90; 120 | 299.932 | Finger, L. W.; Hazen, R. M. Crystal structure and isothermal compression of Fe2O3, Cr2O3, and V2O3 to 50 kbars Note: P = 15.4 kbar Journal of Applied Physics, 1980, 51, 5362-5367 |
| 9015066 | CIF | C Ca O3 | R -3 c :H | 4.9769; 4.9769; 17.3479 90; 90; 120 | 372.131 | Antao, S. M.; Hassan, I. Temperature dependence of the structural parameters in the transformation of aragonite to calcite, as determined from in situ synchrotron powder X-ray-diffraction data Note: T = 556 C Note: P = 101 kPa The Canadian Mineralogist, 2010, 48, 1225-1236 |
| 9015067 | CIF | Al21.6 B9 Ca0.06 F2.1 Fe2.727 H17.57 Li2.223 Mn0.27 Na2.49 O90.9 Si18 Zn0.18 | R 3 m :H | 15.9083; 15.9083; 7.1229 90; 90; 120 | 1561.11 | Bosi, F.; Andreozzi, G. B.; Skogby, H.; Lussier, A. J.; Abdu, Y.; Hawthorne, F. C. Fluor-elbaite, Na(Li1.5Al1.5)Al6(Si6O18)(BO3)3(OH)3F, a new mineral species of the tourmaline supergroup Note: standard SREF American Mineralogist, 2013, 98, 297-303 |
| 9015068 | CIF | Cu2 S | P 1 21/c 1 | 15.246; 11.884; 13.494 90; 116.35; 90 | 2190.86 | Evans, H. T. Crystal structure of low chalcocite Nature Physical Science, 1971, 232, 69-70 |
| 9015070 | CIF | Ba Cu2 Ge2 O7 | P n m a | 7.04765; 13.407; 7.02755 90; 90; 90 | 664.018 | Yamada, T.; Hiroi, Z.; Takano, M. Spin-1/2 quantum antiferromagnetic chains with tunable superexchange interactions found in BaCu2(Si1-xGex)2O7 Journal of Solid State Chemistry, 2001, 156, 101-109 |
| 9015073 | CIF | C Ca O3 | R -3 c :H | 4.9759; 4.9759; 17.4486 90; 90; 120 | 374.14 | Antao, S. M.; Hassan, I. Temperature dependence of the structural parameters in the transformation of aragonite to calcite, as determined from in situ synchrotron powder X-ray-diffraction data Note: T = 681 C Note: P = 101 kPa The Canadian Mineralogist, 2010, 48, 1225-1236 |
| 9015074 | CIF | Mg Mn O4 Si | P n m a | 10.451; 6.12446; 4.80757 90; 90; 90 | 307.717 | Yamazaki, S.; Toraya, H. Rietveld refinement of site-occupancy parameters of Mg2-xMnxSiO4 using a new weight function in least-squares fitting Note: e = eo Journal of Applied Crystallography, 1999, 32, 51-59 |
| 9015075 | CIF | C Fe O3 | R -3 c :H | 4.548; 4.548; 13.89 90; 90; 120 | 248.813 | Lavina, B.; Dera, P.; Downs, R. T.; Yang, W.; Sinogeikin, S.; Meng, Y.; Shen, G.; Schiferl, D. Structure of siderite FeCO3 to 56 GPa and hysteresis of its spin-pairing transition Note: run P9, P = 28.62 GPa Physical Review B, 2010, 82, 064110-064118 |
| 9015076 | CIF | Fe Se | P 63 m c | 3.636; 3.636; 5.946 90; 90; 120 | 68.077 | Franz, E. D. Rontgenographische Daten der Mischphasen im System Pyrit (FeS2) - Ferroselit (FeSe2)/Pyrrhotin (FeS) - Achavalit (FeSe) Neues Jahrbuch fur Mineralogie, Monatshefte, 1972, 1972, 276-280 |
| 9015077 | CIF | Al0.02 Ba3.92 Ca0.1 Fe0.17 Mg0.15 Mn0.38 Na2.16 Nb0.02 O26 P0.8 S1.02 Si4 Sr0.08 Ti2.96 | P 1 2/c 1 | 5.4206; 7.125; 29.314 90; 94.698; 90 | 1128.35 | Sokolova, E.; Camara, F.; Hawthorne, F. C. From structure topology to chemical composition. XI. Titanium silicates: crystal structures of innelite-1T and innelite-2M from the Inagli massif, Yakutia, Russia, and the crystal chemistry of innelite Note: this is the polytype innelite-2M Mineralogical Magazine, 2011, 75, 2495-2518 |
| 9015079 | CIF | Ba0.193 Cu O10 Si4 Sr0.807 | P 4/n c c :2 | 7.3752; 7.3752; 15.6902 90; 90; 90 | 853.446 | Knight, K. S.; Henderson, C. M. B.; Clark, S. M. Structural variations in the wesselsite-effenbergerite (Sr1-xBaxCuSi4O10) solid solution Sample: x = .193 European Journal of Mineralogy, 2010, 22, 411-423 |
| 9015080 | CIF | Fe0.54 K Li Mn1.46 Na2 O24 Si8 Ti2 | C 1 2/c 1 | 16.41; 12.55; 10.03 90; 115.5; 90 | 1864.41 | Borisov, S. V.; Klevtsova, R. F.; Bakakin, V. V.; Belov, N. V. The crystal structure of neptunite Soviet Physics Crystallography, 1966, 10, 684-689 |
| 9015081 | CIF | C13 H10 | P n a m | 8.49; 5.721; 18.97 90; 90; 90 | 921.397 | Burns, D. M.; Iball, J. The crystal and molecular structure of fluorene Note: Positions of hydrogen atoms were not given Proceedings of the Royal Society of London A, 1955, 227, 200-214 |
| 9015083 | CIF | Mg W | P 1 2/c 1 | 4.68; 5.66; 4.92 90; 89.67; 90 | 130.323 | Broch, E. Untersuchungen ueber Kristallstrukturen des Wolframittypus und des Scheelittypus _cod_database_code 1010642 Skrifter utgitt av det Norske Videnskaps-Akademi i Oslo, 1929, 1, 1-618 |
| 9015084 | CIF | Al2 Ca6 H64 O50 S3 | P 3 1 c | 11.229; 11.229; 21.478 90; 90; 120 | 2345.34 | Goetz-Neunhoeffer F; Neubauer, J. Refined ettringite (Ca6Al2(SO4)3(OH)12*26H2O) structure for quantitative X-ray diffraction analysis Powder Diffraction, 2006, 21, 4-11 |
| 9015085 | CIF | Al1.356 Be3 Fe0.384 H10.944 Mg0.258 Na0.425 O18.912 Si6 | P 6/m c c | 9.2909; 9.2909; 9.1996 90; 90; 120 | 687.726 | Groat, L. A.; Rossman, G. R.; Dyar, M. D.; Turner, D.; Piccoli, P. M. B.; Schultz, A. J.; Ottolini, L. Crystal chemistry of dark blue aquamarine from the True Blue showing, Yukon Territory, Canada Note: X-ray The Canadian Mineralogist, 2010, 48, 597-613 |
| 9015086 | CIF | Al0.78 Ca1.5 H54.64 O45.32 P3 V5.22 | I -4 3 m | 15.441; 15.441; 15.441 90; 90; 90 | 3681.51 | Kampf, A. R.; Nash, B. P.; Loomis, T. A. Phosphovanadylite-Ca, Ca[V44+P2O8(OH)8]*12H2O, the Ca analogue of phosphovanadylite-Ba American Mineralogist, 2013, 98, 439-443 |
| 9015087 | CIF | O2 Si | P 41 21 2 | 4.9501; 4.9501; 6.9259 90; 90; 90 | 169.709 | Dera, P.; Lazarz, J. D.; Prakapenka, V. B.; Barkley, M.; Downs, R. T. New insights into the high-pressure polymorphism of SiO2 cristobalite Note: P = 0.2 GPa Physics and Chemistry of Minerals, 2011, 38, Online-first |
| 9015088 | CIF | Al H0.08 O2 | A m a m | 3.693; 12.221; 2.865 90; 90; 90 | 129.304 | Hill, R. J. Hydrogen atoms in boehmite: A single crystal X-ray diffraction and molecular orbital study Clays and Clay Minerals, 1981, 29, 435-445 |
| 9015090 | CIF | Al7.53 B3.18 Ca0.03 F0.63 Fe0.03 H3.33 Li1.02 Mn0.39 Na0.66 O30.36 Si5.82 | R 3 m :H | 15.846; 15.846; 7.119 90; 90; 120 | 1548.06 | Grice, J. D.; Ercit, T. S. Ordering of Fe and Mg in the tourmaline crystal structure: The correct formula Sample: Elbaite 55224 Neues Jahrbuch fur Mineralogie, Abhandlungen, 1993, 165, 245-266 |
| 9015091 | CIF | Ba0.5 Cu O10 Si4 Sr0.5 | P 4/n c c :2 | 7.39428; 7.39428; 15.8573 90; 90; 90 | 867.004 | Knight, K. S.; Henderson, C. M. B. Structural basis for the anomalous low-temperature thermal expansion behavior of the gillespite-structured phase Ba0.5Sr0.5CuSi4O10 Sample: T = 250 K European Journal of Mineralogy, 2007, 19, 189-200 |
| 9015092 | CIF | As2 Fe0.37 Ni0.63 | P n n m | 5.3971; 6.1893; 2.9539 90; 90; 90 | 98.673 | Kjekshus, A.; Peterzens, P. G.; Rakke, T.; Andresen, A. F. Compounds with the marcasite type crystal structure. XIII. Structural and magnetic properties of CrtFe1-tAs2, CrtFe1-tSb2, Fe1-tNitAs2 and Fe1-tNitSb2 Acta Chemica Scandinavica A, 1979, 33, 469-480 |
| 9015095 | CIF | As3 Rh | I m -3 | 8.4507; 8.4507; 8.4507 90; 90; 90 | 603.501 | Kjekshus, A.; Rakke, T. Compounds with the skutterudite type crystal structure. III. Structural data for arsenides and antimonides, Acta Chemica Scandinavica A, 1974, 28, 99-103 |
| 9015096 | CIF | Al2.925 H6.147 K0.876 Na0.071 O14.049 S2 | R -3 m :H | 6.9771; 6.9771; 17.36 90; 90; 120 | 731.864 | Zema, M.; Callegari, A. M.; Tarantino, S. C.; Gasparini, E.; Ghigna, P. Thermal expansion of alunite up to dehydroxylation and collapse of the crystal structure Note: T = 100 C Mineralogical Magazine, 2012, 76, 613-623 |
| 9015097 | CIF | Bi2.5 Cu Pb2.5 S7 | P b m n | 14.387; 21.011; 4.046 90; 90; 90 | 1223.05 | Kohatsu, I.; Wuensch, B. J. The crystal structure of nuffieldite, Pb2Cu(Pb,Bi)Bi2S7 Zeitschrift fur Kristallographie, 1973, 138, 343-365 |
| 9015099 | CIF | Ca10 O24 P6 Se | P -3 | 9.5007; 9.5007; 6.8406 90; 90; 120 | 534.732 | Henning, P. A.; Adolfsson, E.; Grins, J. The chalcogenide phosphate apatites Ca10(PO4)6S, Sr10(PO4)6S, Ba10(PO4)6S and Ca10(PO4)6Se Zeitschrift fur Kristallographie, 2000, 215, 226-230 |
| 9015102 | CIF | Al6.63 B3 Ca0.29 H3.75 K0.02 Mg2.37 Na0.6 O31 Si6 | R 3 m :H | 15.923; 15.923; 7.201 90; 90; 120 | 1581.15 | Schmetzer, K.; Nuber, B.; Abraham, K. Zur Kristallchemie Magnesium-reicher Turmaline Neues Jahrbuch fur Mineralogie, Abhandlungen, 1979, 136, 93-112 |
| 9015104 | CIF | Fe5 Si3 | P 63/m c m | 6.7277; 6.7277; 4.695 90; 90; 120 | 184.035 | Santamaria-Perez D; Nuss, J.; Haines, J.; Jansen, M.; Vegas, A. Iron silicides and their corresponding oxides: a high-pressure study of Fe5Si3 Note: P = 3.6 GPa Solid State Sciences, 2004, 6, 673-678 |
| 9015105 | CIF | Fe | F m -3 m | 3.498; 3.498; 3.498 90; 90; 90 | 42.802 | Nishihara, Y.; Nakajima, Y.; Akashi, A.; Tsujino, N.; Takahashi, E.; Funakoshi, K.; Higo, Y. Isothermal compression of face-centered cubic iron Note: gamma iron, Sample M605, P = 21.57 GPa, T = 1273 K American Mineralogist, 2012, 97, 1417-1420 |
| 9015106 | CIF | Fe6 H17 O27 P4 | C 1 2/c 1 | 20.953; 5.171; 19.266 90; 93.34; 90 | 2083.89 | Moore, P. B.; Kampf, A. R. Beraunite: Refinement, comparative crystal chemistry, and selected bond valences Zeitschrift fur Kristallographie, 1992, 201, 263-281 |
| 9015108 | CIF | Cl H12 | F m -3 m | 5.482; 5.482; 5.482 90; 90; 90 | 164.747 | Niimura, N.; Shimaoka, K.; Motegi, H.; Hoshino, S. Crystal structure and phase transition of hydrogen chloride Note: this phase is stable above 120 K Note: T = 135 K Journal of the Physical Society of Japan, 1972, 32, 1019-1026 |
| 9015109 | CIF | Al1.462 Fe0.538 Mg1.001 O4 | F d -3 m :2 | 8.1706; 8.1706; 8.1706 90; 90; 90 | 545.459 | Princivalle, F.; Martignago, F.; Nestola, F.; Dal Negro, A. Kinetics of cation ordering in synthetic Mg(Al,Fe3+)2O4 spinels Note Sample F54, disordered at 1000 C for 24 h, then ordered at 750 C Annealing time = 15 min European Journal of Mineralogy, 2012, 24, 633-643 |
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