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Perovskite |
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Yamanaka T, Hirai M, Komatsu Y |
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American Mineralogist 87 (2002) 1183-1189 |
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Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
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Sample: CaTiO3, x = 0.0 |
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_database_code_amcsd 0002890 |
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5.4043 5.4224 7.6510 90 90 90 Pbnm |
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atom x y z Biso |
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Ca .9916 .0123 .25 .62 |
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Ti .5 0 0 .45 |
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O1 .0586 .4687 .25 1.2 |
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O2 .713 .288 .0371 1.3 |
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| Download AMC data (View Text File)
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| |
|
Perovskite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
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Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
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Sample: Ca.75Sr.25TiO3, x = 0.25 |
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_database_code_amcsd 0002891 |
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5.4440 5.4591 7.7213 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ca .9942 .0090 .25 .75 .88 |
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Sr .9942 .0090 .25 .25 .88 |
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Ti .5 0 0 .28 |
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O1 .035 .483 .25 1.16 |
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O2 .721 .281 .031 2.3 |
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|
| |
|
Perovskite |
|
Yamanaka T, Hirai M, Komatsu Y |
|
American Mineralogist 87 (2002) 1183-1189 |
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Structure change of Ca1-xSrxTiO3 perovskite with composition and pressure |
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Sample: Ca.5Sr.5TiO3, x = 0.5 |
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_database_code_amcsd 0002892 |
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5.4677 5.4713 7.7390 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ca .9971 .0080 .25 .5 .77 |
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Sr .9971 .0080 .25 .5 .77 |
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Ti .5 0 0 .72 |
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O1 .025 .496 .25 1.2 |
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O2 .730 .269 .025 1.8 |
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| Download AMC data (View Text File)
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Perovskite |
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Beran A, Libowitzky E |
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The Canadian Mineralogist 34 (1996) 803-809 |
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A single-crystal infrared spectroscopic and X-ray-diffraction study of untwinned |
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San Benito perovskite containing OH groups |
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_database_code_amcsd 0005501 |
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5.380 5.440 7.639 90 90 90 Pbnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ti 0 .5 0 .0059 .0052 .0045 .0000 .0000 .00025 |
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Ca .00648 .0356 .25 .0082 .0083 .0079 .0016 0 0 |
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O1 .5711 -.0161 .25 .0082 .0086 .0045 .0002 0 0 |
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O2 .2897 .2888 .0373 .0065 .0060 .0095 .0020 -.0008 -.0010 |
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| Download AMC data (View Text File)
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Perovskite |
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Knight K S |
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The Canadian Mineralogist 47 (2009) 381-400 |
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Parameterization of the crystal structures of centerosymmetric |
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zone-boundary-tilted perovskites: An analysis in terms of symmetry-adapted |
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basis-vectors of the cubic aristotype phase |
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_database_code_amcsd 0006288 |
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5.38095 5.43710 7.64208 90 90 90 Pbnm |
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atom x y z Uiso |
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Ca .0061 .5354 .25 .0101 |
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Ti 0 0 0 .0085 |
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O1 -.0719 -.0162 .25 .0092 |
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O2 .2104 .2891 .0372 .0093 |
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| Download AMC data (View Text File)
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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 |
|
|
| Download AMC data (View Text File)
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|
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|
Perovskite |
|
Liu X, Liebermann R C |
| |
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Perovskite |
|
Liu X, Liebermann R C |
| |
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 |
|
O2 .7201 .2830 .0307 1.3 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Perovskite |
|
Liu X, Liebermann R C |
| |
Physics and Chemistry of Minerals 20 (1993) 171-175 |
|
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 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Perovskite |
|
Liu X, Liebermann R C |
| |
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 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Perovskite-type MgSiO3 |
| |
Kojitani H, Katsura T, Akaogi M |
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Physics and Chemistry of Minerals 34 (2007) 257-267 |
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Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis |
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Sample: Nonstoichiometric with XAl = 0.05 |
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_database_code_amcsd 0009078 |
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4.7785 4.9326 6.9059 90 90 90 Pbnm |
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atom x y z occ Biso |
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Mg .9863 .0530 .25 .99 1.00 |
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Al .9863 .0530 .25 .01 1.00 |
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Si 0 .5 0 .96 .36 |
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Al 0 .5 0 .04 .36 |
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O1 .1006 .4662 .25 .995 1.05 |
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O2 .6983 .2958 .0538 .995 .85 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Perovskite-type MgSiO3 |
| |
Kojitani H, Katsura T, Akaogi M |
| |
Physics and Chemistry of Minerals 34 (2007) 257-267 |
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Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis |
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Sample: Nonstoichiometric with XAl = 0.10 |
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_database_code_amcsd 0009079 |
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4.7769 4.9336 6.9085 90 90 90 Pbnm |
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atom x y z occ Biso |
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Mg .9886 .0561 .25 .97 .30 |
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Al .9886 .0561 .25 .03 .30 |
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Si 0 .5 0 .93 .15 |
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Al 0 .5 0 .07 .15 |
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O1 .1058 .4628 .25 .993 .82 |
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O2 .6983 .2967 .0533 .993 .65 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Perovskite-type MgSiO3 |
| |
Kojitani H, Katsura T, Akaogi M |
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Physics and Chemistry of Minerals 34 (2007) 257-267 |
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Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis |
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Sample: Stoichiometric with XAl = 0.05 |
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_database_code_amcsd 0009080 |
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4.7783 4.9327 6.9051 90 90 90 Pbnm |
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atom x y z occ Biso |
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Mg .9848 .0556 .25 .975 .69 |
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Al .9847 .0548 .25 .025 .69 |
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Si 0 .5 0 .975 .76 |
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Al 0 .5 0 .025 .76 |
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O1 .1058 .4640 .25 .9 |
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O2 .6944 .2986 .0529 .9 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Perovskite-type MgSiO3 |
| |
Kojitani H, Katsura T, Akaogi M |
| |
Physics and Chemistry of Minerals 34 (2007) 257-267 |
|
Aluminum substitution mechanisms in perovskite-type MgSiO3: an investigation by Rietveld analysis |
|
Sample: Stoichiometric with XAl = 0.10 |
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_database_code_amcsd 0009081 |
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4.7767 4.9342 6.9130 90 90 90 Pbnm |
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atom x y z occ Biso |
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Mg .9727 .0462 .25 .95 .59 |
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Al .9727 .0462 .25 .05 .59 |
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Si 0 .5 0 .95 .34 |
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Al 0 .5 0 .05 .34 |
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O1 .1079 .4481 .25 .9 |
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O2 .6955 .2978 .0570 .9 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Perovskite group |
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Dance J, Soubeyroux J, Kerkouri N, Tressaud A |
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Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences 293 (1981) 279-293 |
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Chimie de solide - structure magnetique de la phase Rb0.5 Cs0.5 Co F3 |
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de type perovskite hexagonale 6H |
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_cod_database_code 1008789 |
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_database_code_amcsd 0016661 |
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5.984 5.984 14.559 90 90 120 P6_3/mmc |
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atom x y z occ |
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Rb1 0 0 .25 .5 |
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Cs1 0 0 .25 .5 |
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Rb2 1/3 2/3 .0891 .5 |
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Cs2 1/3 2/3 .0891 .5 |
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Co1 0 0 0 |
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Co2 1/3 2/3 .8551 |
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F1 .5144 .0288 .25 |
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F2 .8362 .6724 .0765 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Perovskite (La, Cu, Ti) |
| |
Palacin M, Bassas J, Rodriguez-Carvajal J, Fuertes A, Casan-Pastor N, Gomez-Romero P |
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Materials Research Bulletin 29 (1994) 973-980 |
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Studies of the formation and reduction of a mixed three-dimensional |
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perovskite of copper and titanium |
|
_cod_database_code 1006117 |
|
_database_code_amcsd 0014369 |
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5.575 7.866 5.579 90 90 90 Pnma |
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atom x y z occ |
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La1 .0181 .25 -.0016 |
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Cu1 0 0 .5 .48 |
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Ti1 0 0 .5 .52 |
|
O1 .496 .25 .064 |
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O2 .271 .037 .718 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Perovskite |
|
Barth T |
| |
Norsk Geologisk Tidsskrift 8 (1925) 201-216 |
|
Die Kristallstruktur von Perowskit und verwandter Verbindungen |
|
_cod_database_code 1011210 |
|
_database_code_amcsd 0018079 |
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5.302 5.366 3.777 90 90 90 Cmmm |
|
atom x y z |
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Ca1 .5 0 0 |
|
Ti1 0 0 .5 |
|
O1 0 0 0 |
|
O2 .25 .25 .5 |
|
|
| Download AMC data (View Text File)
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|
| |
|
Perovskite |
|
Barth T |
| |
Norsk Geologisk Tidsskrift 8 (1925) 201-216 |
|
Die Kristallstruktur von Perowskit und verwandter Verbindungen |
|
_cod_database_code 1011211 |
|
_database_code_amcsd 0018080 |
|
3.795 3.795 3.795 90 90 90 Pm3m |
|
atom x y z |
|
Ca1 0 0 0 |
|
Ti1 .5 .5 .5 |
|
O1 .5 .5 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Perovskite niobian |
| |
Barth T |
| |
Norsk Geologisk Tidsskrift 8 (1925) 201-216 |
|
Die Kristallstruktur von Perowskit und verwandter Verbindungen |
|
_cod_database_code 1011212 |
|
_database_code_amcsd 0018081 |
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3.825 3.825 3.825 90 90 90 Pm3m |
|
atom x y z occ |
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Ca1 0 0 0 .7 |
|
Na1 0 0 0 .3 |
|
Ti1 .5 .5 .5 .7 |
|
Nb1 .5 .5 .5 .3 |
|
O1 .5 .5 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Perovskite group |
| |
Meyer G, Gros Y, Bochu B, Collomb A, Chenavas J, Joubert J, Marezio M |
| |
Physica Status Solidi, Sectio A: Applied Research 48 (1978) 581-586 |
|
Synthesis, crystal structure, and Mossbauer study of a series of |
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perovskite-like compounds (A Cu3) (M, Fe)4 O12 |
|
_cod_database_code 1008788 |
|
_database_code_amcsd 0016660 |
|
7.436 7.436 7.436 90 90 90 Im3 |
|
atom x y z occ |
|
Nd1 0 0 0 |
|
Cu1 0 .5 .5 |
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Ti1 .25 .25 .25 .75 |
|
Fe1 .25 .25 .25 .25 |
|
O1 .3017 .1778 0 |
|
|
| 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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