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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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Angel R J, Finger L W, Hazen R M, Kanzaki M, Weidner D J, Liebermann R C, Veblen D R |
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American Mineralogist 74 (1989) 509-512 |
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Structure and twinning of single-crystal MgSiO3 garnet synthesized at 17 GPa and 1800 C |
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Note: majoritic or majorite-like |
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_database_code_amcsd 0001231 |
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11.501 11.501 11.480 90 90 90 *I4_1/a |
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.5 .25 .125 |
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atom x y z occ Biso |
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MgD1 .1253 .0112 .2587 1.33 |
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MgD2 0 .25 .6258 1.54 |
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MgOc1 0 0 .5 .8 .22 |
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SiOc1 0 0 .5 .2 .22 |
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MgOc2 0 0 0 .2 .22 |
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SiOc2 0 0 0 .8 .22 |
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SiT1 0 .25 .3750 1.03 |
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SiT2 0 .25 .8750 .37 |
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SiT3 .1249 .0065 .7544 .53 |
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O1 .0282 .0550 .6633 .88 |
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O2 .0380 -.0471 .8562 1.31 |
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O3 .2195 .1023 .8021 1.28 |
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O4 .2150 -.0894 .7000 .99 |
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O5 -.0588 .1617 .4680 .89 |
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O6 -.1040 .2080 .7851 1.01 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Perovskite |
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Liu X, Liebermann R C |
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Physics and Chemistry of Minerals 20 (1993) 171-175 |
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X-ray powder diffraction study of CaTiO3 perovskite |
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at high temperatures |
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Sample: T = 298 K |
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_database_code_amcsd 0007754 |
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5.3785 5.4419 7.6400 90 90 90 Pbnm |
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atom x y z Biso |
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Ca .9928 .0330 1/4 1.3 |
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Ti 0 1/2 0 .6 |
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O1 .0722 .4893 1/4 .6 |
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O2 .7174 .2842 .0346 .7 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Perovskite |
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Liu X, Liebermann R C |
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Physics and Chemistry of Minerals 20 (1993) 171-175 |
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X-ray powder diffraction study of CaTiO3 perovskite |
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at high temperatures |
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Sample: T = 673 K |
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_database_code_amcsd 0007755 |
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5.4086 5.4553 7.6782 90 90 90 Pbnm |
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atom x y z Biso |
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Ca .9946 .0253 1/4 1.4 |
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Ti 0 1/2 0 .1 |
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O1 .0625 .4897 1/4 -1.8 |
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O2 .7185 .2849 .0306 1.6 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Perovskite |
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Liu X, Liebermann R C |
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Physics and Chemistry of Minerals 20 (1993) 171-175 |
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X-ray powder diffraction study of CaTiO3 perovskite |
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at high temperatures |
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Sample: T = 1073 K |
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_database_code_amcsd 0007756 |
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5.4450 5.4708 7.7247 90 90 90 Pbnm |
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atom x y z Biso |
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Ca .9958 .0330 1/4 1.0 |
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Ti 0 1/2 0 .7 |
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O1 .0622 .4893 1/4 -1.2 |
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O2 .7201 .2830 .0307 1.3 |
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| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
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Perovskite |
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Liu X, Liebermann R C |
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Physics and Chemistry of Minerals 20 (1993) 171-175 |
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X-ray powder diffraction study of CaTiO3 perovskite |
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at high temperatures |
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Sample: T = 1273 K |
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_database_code_amcsd 0007757 |
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5.4642 5.4804 7.7452 90 90 90 Pbnm |
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atom x y z Biso |
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Ca 1.0000 .0180 1/4 3.0 |
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Ti 0 1/2 0 1.2 |
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O1 .0538 .4910 1/4 -1.2 |
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O2 .7220 .2814 .0300 3.1 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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Perovskite |
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Liu X, Liebermann R C |
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Physics and Chemistry of Minerals 20 (1993) 171-175 |
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X-ray powder diffraction study of CaTiO3 perovskite |
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at high temperatures |
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Sample: T = 1373 K |
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_database_code_amcsd 0007758 |
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5.4750 5.4863 7.7579 90 90 90 Pbnm |
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atom x y z Biso |
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Ca 1.0000 .0128 1/4 3.1 |
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Ti 0 1/2 0 2.6 |
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O1 .0493 .4949 1/4 -1.0 |
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O2 .7220 .2807 .0254 3.4 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
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