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CaGeO3 |
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Sasaki S, Prewitt C T, Liebermann R C |
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American Mineralogist 68 (1983) 1189-1198 |
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The crystal structure of CaGeO3 perovskite and the crystal chemistry of the |
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GdFeO3-type perovskites |
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_database_code_amcsd 0000923 |
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5.2607 5.2688 7.4452 90 90 90 Pbnm |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca -.0051 .0283 .25 0.0046 0.0066 0.0030 -.0009 0 0 |
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Ge 0 .5 0 0.0021 0.0025 0.0010 0 0 0 |
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O1 .0606 .4916 .25 0.0036 0.0066 0.0015 0.0004 0 0 |
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O2 .7157 .2830 .0320 0.0049 0.0048 0.0024 -.0016 0.0001 0.0017 |
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MgSiO3 |
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Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
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American Mineralogist 91 (2006) 533-536 |
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Reinvestigation of the MgSiO3 perovskite structure at high pressure |
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Locality: synthetic |
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Sample: P = .0001 GPa |
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_database_code_amcsd 0004129 |
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4.7781 4.9305 6.8990 90 90 90 Pbnm |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5141 .5560 .25 .47 .0058 .0052 .0069 .0006 .0000 .0000 |
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Si .5 0 .5 .27 .0035 .0034 .0032 -.0004 -.0003 -.0001 |
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O1 .1018 .4665 .25 .31 .0037 .0037 .0045 .0000 .0000 .0000 |
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O2 .1962 .2013 .5526 .38 .0047 .0050 .0048 .0004 .0006 .0003 |
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MgSiO3 |
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Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
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American Mineralogist 91 (2006) 533-536 |
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Reinvestigation of the MgSiO3 perovskite structure at high pressure |
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Locality: synthetic |
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Sample: P = 7.8 GPa |
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_database_code_amcsd 0004130 |
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4.722 4.880 6.825 90 90 90 Pbnm |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5152 .5585 .25 .43 .0047 .0039 .0078 .0009 .0000 .0000 |
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Si .5 0 .5 .21 .0017 .0036 .0030 .0001 .0001 -.0007 |
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O1 .1040 .4646 .25 .25 .0032 .0032 .0032 .0000 .0000 .0000 |
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O2 .1926 .2012 .5531 .28 .0035 .0035 .0035 .0000 .0000 .0000 |
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MgSiO3 |
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Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
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American Mineralogist 91 (2006) 533-536 |
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Reinvestigation of the MgSiO3 perovskite structure at high pressure |
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Locality: synthetic |
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Sample: P = 10.0 GPa |
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_database_code_amcsd 0004131 |
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4.7148 4.8741 6.8051 90 90 90 Pbnm |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .5153 .5582 .25 .36 .0033 .0041 .0063 .0005 .0000 .0000 |
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Si .5 0 .5 .24 .0019 .0040 .0031 .0002 .0007 -.0001 |
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O1 .1034 .4655 .25 .29 .0035 .0047 .0028 .0017 .0000 .0000 |
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O2 .1945 .2000 .5533 .30 .0047 .0030 .0037 -.0002 -.0002 .0002 |
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MgSiO3 |
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Sugahara M, Yoshiasa A, Komatsu Y, Yamanaka T, Bolfan-Casanova N, Nakastuka A, Sasaki S, Tanaka M |
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American Mineralogist 91 (2006) 533-536 |
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Reinvestigation of the MgSiO3 perovskite structure at high pressure |
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Locality: synthetic |
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Sample: P = 15.0 GPa |
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_database_code_amcsd 0004132 |
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4.701 4.870 6.782 90 90 90 Pbnm |
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atom x y z Biso |
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Mg .5196 .5590 .25 .38 |
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Si .5 0 .5 .27 |
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O1 .1046 .4679 .25 .41 |
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O2 .1933 .2003 .5536 .39 |
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Phase-F |
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Kudoh Y, Nagase T, Sasaki S, Tanaka M, Kanzaki M |
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Physics and Chemistry of Minerals 22 (1995) 295-299 |
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Phase F, a new hydrous magnesium silicate synthesized at 1000 C |
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and 17 GPa: Crystal structure and estimated bulk modulus |
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Note: The authors withdrew this structure, it is not Phase-F |
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See PCM 24 (1997) 610 |
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_database_code_amcsd 0007918 |
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5.073 5.073 14.013 90 90 120 P6_3cm |
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atom x y z occ Biso |
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MgM1 .634 0 .321 .29 1.8 |
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SiM1 .634 0 .321 .29 1.8 |
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MgM2 .688 0 .176 .16 4.0 |
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SiM2 .688 0 .176 .16 4.0 |
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MgM3 0 0 -.026 .09 2.4 |
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SiM3 0 0 -.026 .09 2.4 |
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MgM4 1/3 2/3 -.001 .45 2.4 |
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SiM4 1/3 2/3 -.001 .45 2.4 |
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SiT1 0 0 .134 .48 1.9 |
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SiT2 2/3 1/3 .369 .18 .1 |
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O1 .357 0 .081 3.2 |
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O2 .661 0 -.088 4.3 |
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O3 1/3 2/3 .246 2.9 |
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O4 0 0 .2500 7.8 |
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(Co.377Ni.396Zn.227)2SiO4 |
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Tsukimura K, Sasaki S |
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Physics and Chemistry of Minerals 27 (2000) 234-241 |
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Determination of cation distribution in (Co,Ni,Zn)2Si04 olivine |
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by synchrotron X-ray diffraction |
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_database_code_amcsd 0008406 |
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4.7564 10.2283 5.9696 90 90 90 Pbnm |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CoM1 0 0 0 .334 .0057 .00468 .00701 .00553 .0000 .0006 -.00101 |
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NiM1 0 0 0 .539 .0057 .00468 .00701 .00553 .0000 .0006 -.00101 |
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ZnM1 0 0 0 .127 .0057 .00468 .00701 .00553 .0000 .0006 -.00101 |
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CoM2 .98921 .27662 .25 .420 .0061 .00626 .00563 .00626 -.0003 0 0 |
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NiM2 .98921 .27662 .25 .253 .0061 .00626 .00563 .00626 -.0003 0 0 |
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ZnM2 .98921 .27662 .25 .327 .0061 .00626 .00563 .00626 -.0003 0 0 |
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Si .4266 .09434 .25 .0046 .0034 .0051 .0054 -.0000 0 0 |
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O1 .7670 .0923 .25 .0061 .0046 .0071 .0064 .0003 0 0 |
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O2 .2179 .4473 .25 .0062 .0065 .0052 .0069 -.0002 0 0 |
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O3 .2787 .1626 .0325 .0067 .0061 .0075 .0065 .0001 .0001 .0018 |
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Fayalite |
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Fujino K, Sasaki S, Takeuchi Y, Sadanaga R |
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Acta Crystallographica B37 (1981) 513-518 |
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X-ray determination of electron distributions in forsterite, fayalite |
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and tephroite |
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_cod_database_code 1000064 |
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_database_code_amcsd 0009731 |
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4.8195 10.4788 6.0873 90 90 90 Pbnm |
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atom x y z |
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Fe1 0 0 0 |
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Fe2 .98598 .28026 .25 |
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Si .43122 .09765 .25 |
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O1 .76814 .09217 .25 |
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O2 .20895 .45365 .25 |
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O3 .28897 .16563 .03643 |
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Coesite |
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Sasaki S, Chen H K, Prewitt C T, Nakajima Y |
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Zeitschrift fur Kristallographie 164 (1983) 67-77 |
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Re-examination of "P2_1/a coesite" |
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Locality: synthetic |
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Note: z(O7), z(O8) corrected |
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Note: This is not the structure of coesite, it is a model for a twin |
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_database_code_amcsd 0010855 |
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7.137 12.370 7.174 90 120.33 90 C2/c |
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atom x y z occ Biso |
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Si1 .3256 .3575 .3905 .5 .05 |
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Si2 .6928 .3595 .1100 .5 .80 |
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Si3 .7804 .4037 .7376 .5 .44 |
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Si4 .2124 .4124 .7505 .5 .39 |
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O1 .2312 .2501 .2533 .5 .09 |
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O2 -.0148 .3660 .7520 .5 .36 |
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O3 .2385 .3535 .5627 .5 -.17 |
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O4 .5876 .3740 .5209 .5 .56 |
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O5 .7923 .4621 .2632 .5 -.21 |
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O6 .2238 .4610 .2239 .5 2.00 |
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O7 .4362 .3734 -.0123 .5 .79 |
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O8 .7818 .3541 -.0567 .5 2.52 |
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Periclase |
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Sasaki S, Fujino K, Takeuchi Y |
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Proceedings of the Japan Academy 55 (1979) 43-48 |
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X-Ray determination of electron-density distributions in oxides, MgO, |
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MnO, CoO, and NiO, and atomic scattering factors of their |
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constituent atoms |
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_cod_database_code 1000053 |
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_database_code_amcsd 0015329 |
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4.217 4.217 4.217 90 90 90 Fm3m |
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atom x y z |
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Mg 0 0 0 |
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O .5 .5 .5 |
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