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Tausonite |
 |
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.4Sr.6TiO3, x = 0.6 |
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_database_code_amcsd 0002893 |
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5.4784 5.4791 7.7517 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ca .9975 .0053 .25 .4 .74 |
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Sr .9975 .0053 .25 .6 .74 |
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Ti .5 0 0 .82 |
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O1 .005 .496 .25 1.5 |
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O2 .739 .262 .022 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 (permalink)
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Tausonite |
 |
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.35Sr.65TiO3, x = 0.65 |
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_database_code_amcsd 0002894 |
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5.4801 5.4801 7.7619 90 90 90 I4/mcm |
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atom x y z occ Biso |
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Ca 0 .5 .25 .35 .65 |
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Sr 0 .5 .25 .65 .65 |
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Ti 0 0 0 .66 |
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O1 0 0 .25 1.6 |
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O2 .776 .276 0 1.7 |
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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 (permalink)
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Tausonite |
 |
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: SrTiO3, x = 1.0 |
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_database_code_amcsd 0002895 |
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5.5202 5.5202 7.8067 90 90 90 Pbnm |
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atom x y z Biso |
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Sr 0 0 .25 .48 |
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Ti .5 0 0 .40 |
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O1 0 .5 .25 1.3 |
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O2 .75 .25 0 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 (permalink)
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Tausonite |
 |
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: P = 4.1 GPa, Ca.35Sr.65TiO3 |
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_database_code_amcsd 0002896 |
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5.423 5.420 7.647 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ca .969 .024 .25 .35 .76 |
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Sr .969 .024 .25 .65 .76 |
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Ti 0 .5 0 .62 |
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O1 .035 .527 .25 1.43 |
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O2 .765 .243 .011 1.32 |
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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 (permalink)
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Tausonite |
 |
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: P = 7.0 GPa, Ca.35Sr.65TiO3 |
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_database_code_amcsd 0002897 |
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5.415 5.412 7.637 90 90 90 Pbnm |
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atom x y z occ Biso |
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Ca .988 .012 .25 .35 .22 |
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Sr .988 .012 .25 .65 .22 |
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Ti 0 .5 0 .51 |
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O1 .036 .543 .25 2.20 |
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O2 .768 .233 .010 .75 |
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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 (permalink)
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Tausonite |
 |
Mitchell R H, Chakhmouradian A R, Woodward P M |
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Physics and Chemistry of Minerals 27 (2000) 583-589 |
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Crystal chemistry of perovskite-type compounds in the |
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tausonite-loparite series, (Sr1-2xNaxLax)TiO3 |
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Sample: synchrotron XRD data |
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_database_code_amcsd 0008445 |
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5.49755 5.49755 7.78810 90 90 90 I4/mcm |
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atom x y z occ Biso |
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SrA 0 .5 .25 .5 .28 |
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NaA 0 .5 .25 .25 .28 |
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LaA 0 .5 .25 .25 .28 |
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Ti 0 0 0 .22 |
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O1 0 0 .25 .26 |
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O2 .2248 .7248 0 .26 |
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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 (permalink)
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Tausonite |
 |
Mitchell R H, Chakhmouradian A R, Woodward P M |
|
Physics and Chemistry of Minerals 27 (2000) 583-589 |
|
Crystal chemistry of perovskite-type compounds in the |
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tausonite-loparite series, (Sr1-2xNaxLax)TiO3 |
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Sample: x = 0.00 |
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_database_code_amcsd 0008446 |
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3.90528 3.90528 3.90528 90 90 90 Pm-3m |
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atom x y z |
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SrA .5 .5 .5 |
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Ti 0 0 0 |
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O .5 0 0 |
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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 (permalink)
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Tausonite |
 |
Mitchell R H, Chakhmouradian A R, Woodward P M |
|
Physics and Chemistry of Minerals 27 (2000) 583-589 |
|
Crystal chemistry of perovskite-type compounds in the |
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tausonite-loparite series, (Sr1-2xNaxLax)TiO3 |
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Sample: x = 0.05 |
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_database_code_amcsd 0008447 |
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3.90427 3.90427 3.90427 90 90 90 Pm-3m |
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atom x y z occ |
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SrA .5 .5 .5 .90 |
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NaA .5 .5 .5 .05 |
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LaA .5 .5 .5 .05 |
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Ti 0 0 0 |
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O .5 0 0 |
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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 (permalink)
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Tausonite |
 |
Mitchell R H, Chakhmouradian A R, Woodward P M |
|
Physics and Chemistry of Minerals 27 (2000) 583-589 |
|
Crystal chemistry of perovskite-type compounds in the |
|
tausonite-loparite series, (Sr1-2xNaxLax)TiO3 |
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Sample: x = 0.10 |
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_database_code_amcsd 0008448 |
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3.90170 3.90170 3.90170 90 90 90 Pm-3m |
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atom x y z occ |
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SrA .5 .5 .5 .80 |
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NaA .5 .5 .5 .10 |
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LaA .5 .5 .5 .10 |
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Ti 0 0 0 |
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O .5 0 0 |
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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 (permalink)
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Tausonite |
 |
Mitchell R H, Chakhmouradian A R, Woodward P M |
|
Physics and Chemistry of Minerals 27 (2000) 583-589 |
|
Crystal chemistry of perovskite-type compounds in the |
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tausonite-loparite series, (Sr1-2xNaxLax)TiO3 |
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Sample: x = 0.15 |
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_database_code_amcsd 0008449 |
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5.5116 5.5116 7.8036 90 90 90 I4/mcm |
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atom x y z occ |
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SrA 0 .5 .25 .70 |
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NaA 0 .5 .25 .15 |
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LaA 0 .5 .25 .15 |
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Ti 0 0 0 |
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O1 0 0 .25 |
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O2 .239 .739 0 |
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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 (permalink)
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Tausonite |
 |
Mitchell R H, Chakhmouradian A R, Woodward P M |
|
Physics and Chemistry of Minerals 27 (2000) 583-589 |
|
Crystal chemistry of perovskite-type compounds in the |
|
tausonite-loparite series, (Sr1-2xNaxLax)TiO3 |
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Sample: x = 0.20 |
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_database_code_amcsd 0008450 |
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5.5073 5.5073 7.8018 90 90 90 I4/mcm |
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atom x y z occ |
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SrA 0 .5 .25 .60 |
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NaA 0 .5 .25 .20 |
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LaA 0 .5 .25 .20 |
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Ti 0 0 0 |
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O1 0 0 .25 |
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O2 .235 .735 0 |
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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 (permalink)
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Tausonite |
 |
Mitchell R H, Chakhmouradian A R, Woodward P M |
|
Physics and Chemistry of Minerals 27 (2000) 583-589 |
|
Crystal chemistry of perovskite-type compounds in the |
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tausonite-loparite series, (Sr1-2xNaxLax)TiO3 |
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Sample: x = 0.25 |
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_database_code_amcsd 0008451 |
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5.5016 5.5016 7.7976 90 90 90 I4/mcm |
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atom x y z occ Biso |
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SrA 0 .5 .25 .5 .93 |
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NaA 0 .5 .25 .25 .93 |
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LaA 0 .5 .25 .25 .93 |
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Ti 0 0 0 .84 |
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O1 0 0 .25 2.2 |
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O2 .233 .733 0 .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 (permalink)
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