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Witherite |
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de Villiers J P R |
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American Mineralogist 56 (1971) 758-767 |
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Crystal structures of aragonite, strontianite, and witherite |
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5.3126 8.8958 6.4284 90 90 90 Pmcn |
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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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Ba .25 .41631 .7549 .00483 .00182 .0016 0 0 -.0001 |
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C .25 .7570 -.0810 .0051 .0023 .0124 0 0 .0016 |
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O1 .25 .9011 -.0878 .0107 .0020 .0106 0 0 -.0005 |
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O2 .4595 .6839 -.0790 .0072 .0027 .0081 .0007 -.0010 .0006 |
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Witherite |
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Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
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Physics and Chemistry of Minerals 27 (2000) 467-473 |
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Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 0.00 GPa |
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5.316 8.892 6.428 90 90 90 Pmcn |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .25 .41631 .75462 .00914 .00867 .00871 .01004 0 0 .00045 |
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C .25 .7563 .9197 .0105 .0115 .0115 .0086 0 0 -.0016 |
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O1 .25 .9010 .9115 .0158 .0170 .0101 .0201 0 0 -.0016 |
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O2 .4596 .6841 .9194 .0156 .0110 .0142 .0216 .0025 -.0022 .0013 |
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Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
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Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 1.26 GPa |
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5.300 8.868 6.318 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4161 .7557 .011 |
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C .25 .758 .925 .051 |
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O1 .25 .903 .907 .017 |
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O2 .462 .683 .927 .014 |
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| Download AMC data (View Text File)
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Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 1.98 GPa |
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5.292 8.856 6.246 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4159 .7553 .015 |
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C .25 .757 .916 .048 |
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O1 .25 .899 .894 .021 |
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O2 .460 .680 .918 .022 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 2.95 GPa |
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5.282 8.843 6.148 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4165 .7554 .012 |
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C .25 .765 .904 .012 |
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O1 .25 .904 .897 .022 |
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O2 .459 .684 .911 .014 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 3.94 GPa |
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5.274 8.838 6.060 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4165 .7559 .011 |
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C .25 .752 .905 .017 |
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O1 .25 .901 .894 .014 |
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O2 .461 .678 .910 .012 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 4.56 GPa |
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5.269 8.838 5.999 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4165 .7562 .011 |
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C .25 .756 .906 .016 |
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O1 .25 .905 .891 .011 |
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O2 .460 .680 .908 .009 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
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Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 5.50 GPa |
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5.260 8.846 5.895 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4167 .7557 .011 |
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C .25 .760 .899 .017 |
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O1 .25 .901 .892 .015 |
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O2 .461 .684 .903 .011 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 6.20 GPa |
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5.255 8.852 5.838 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4165 .7560 .010 |
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C .25 .762 .895 .021 |
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O1 .25 .901 .883 .011 |
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O2 .462 .682 .900 .013 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 7.05 GPa |
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5.251 8.868 5.762 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4168 .7551 .011 |
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C .25 .768 .905 .011 |
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O1 .25 .900 .875 .015 |
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O2 .460 .684 .892 .014 |
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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
|
| |
|
Witherite |
|
Holl C M, Smyth J R, Laustsen H M S, Jacobsen S D, Downs R T |
| |
Physics and Chemistry of Minerals 27 (2000) 467-473 |
|
Compression of witherite to 8 GPa and the crystal structure of BaCO3 II |
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Sample: P = 7.2 GPa |
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5.258 5.258 5.64 90 90 120 P-31c |
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atom x y z |
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Ba 2/3 1/3 .25 |
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C 0 0 .25 |
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O .140 .860 .25 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Witherite |
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Antao S M, Hassan I |
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Physics and Chemistry of Minerals 34 (2007) 573-580 |
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BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase |
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transition at 811 C |
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Locality: synthetic |
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Sample: T = 25 C |
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5.3103 8.9122 6.4365 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4162 .7556 .0042 |
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C .25 .7434 -.0711 .0242 |
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O1 .25 .9011 -.0775 .0242 |
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O2 .4654 .6805 -.0788 .0242 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Witherite |
|
Antao S M, Hassan I |
| |
Physics and Chemistry of Minerals 34 (2007) 573-580 |
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BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase |
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transition at 811 C |
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Locality: synthetic |
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Sample: T = 93 C |
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5.3140 8.9146 6.4642 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4163 .7563 .0079 |
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C .25 .7447 -.0696 .0311 |
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O1 .25 .9000 -.0760 .0311 |
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O2 .4661 .6814 -.0779 .0311 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Witherite |
|
Antao S M, Hassan I |
| |
Physics and Chemistry of Minerals 34 (2007) 573-580 |
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BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase |
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transition at 811 C |
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Locality: synthetic |
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Sample: T = 196 C |
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5.3190 8.9189 6.5019 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4165 .7563 .0128 |
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C .25 .7403 -.0677 .0403 |
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O1 .25 .8974 -.0784 .0403 |
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O2 .4683 .6813 -.0765 .0403 |
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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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Witherite |
|
Antao S M, Hassan I |
| |
Physics and Chemistry of Minerals 34 (2007) 573-580 |
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BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase |
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transition at 811 C |
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Locality: synthetic |
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Sample: T = 298 C |
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5.3226 8.9212 6.5374 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4167 .7559 .0174 |
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C .25 .7434 -.0659 .0475 |
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O1 .25 .8973 -.0784 .0475 |
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O2 .4668 .6817 -.0766 .0475 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Witherite |
|
Antao S M, Hassan I |
| |
Physics and Chemistry of Minerals 34 (2007) 573-580 |
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BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase |
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transition at 811 C |
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Locality: synthetic |
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Sample: T = 401 C |
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5.3264 8.9247 6.5751 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4165 .7562 .0217 |
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C .25 .7460 -.0707 .0561 |
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O1 .25 .8978 -.0752 .0561 |
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O2 .4651 .6817 -.0784 .0561 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Witherite |
|
Antao S M, Hassan I |
| |
Physics and Chemistry of Minerals 34 (2007) 573-580 |
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BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase |
|
transition at 811 C |
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Locality: synthetic |
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Sample: T = 486 C |
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5.3293 8.9275 6.6076 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4164 .7560 .0255 |
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C .25 .7499 -.0701 .0645 |
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O1 .25 .8984 -.0718 .0645 |
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O2 .4631 .6816 -.0798 .0645 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Antao S M, Hassan I |
| |
Physics and Chemistry of Minerals 34 (2007) 573-580 |
|
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase |
|
transition at 811 C |
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Locality: synthetic |
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Sample: T = 606 C |
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5.3322 8.9310 6.6537 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4161 .7556 .0309 |
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C .25 .7522 -.0668 .0758 |
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O1 .25 .8998 -.0712 .0758 |
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O2 .4611 .6815 -.0791 .0758 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
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Witherite |
|
Antao S M, Hassan I |
| |
Physics and Chemistry of Minerals 34 (2007) 573-580 |
|
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase |
|
transition at 811 C |
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Locality: synthetic |
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Sample: T = 691 C |
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5.3336 8.9354 6.6877 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4161 .7553 .0340 |
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C .25 .7516 -.0620 .0828 |
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O1 .25 .8995 -.0714 .0828 |
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O2 .4608 .6819 -.0778 .0828 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Witherite |
|
Antao S M, Hassan I |
| |
Physics and Chemistry of Minerals 34 (2007) 573-580 |
|
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase |
|
transition at 811 C |
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Locality: synthetic |
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Sample: T = 708 C |
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5.3337 8.9361 6.6949 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4161 .7550 .0348 |
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C .25 .7489 -.0649 .0837 |
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O1 .25 .8986 -.0720 .0837 |
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O2 .4612 .6818 -.0776 .0837 |
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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
|
| |
|
Witherite |
|
Antao S M, Hassan I |
| |
Physics and Chemistry of Minerals 34 (2007) 573-580 |
|
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase |
|
transition at 811 C |
|
Locality: synthetic |
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Sample: T = 777 C |
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5.3338 8.9403 6.7252 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4161 .7550 .0378 |
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C .25 .7464 -.0591 .0885 |
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O1 .25 .8965 -.0737 .0885 |
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O2 .4622 .6821 -.0759 .0885 |
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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
|
| |
|
Witherite |
|
Antao S M, Hassan I |
| |
Physics and Chemistry of Minerals 34 (2007) 573-580 |
|
BaCO3: high-temperature crystal structures and the Pmcn --> R3m phase |
|
transition at 811 C |
|
Locality: synthetic |
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Sample: T = 794 C |
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5.3333 8.9417 6.7339 90 90 90 Pmcn |
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atom x y z Uiso |
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Ba .25 .4162 .7550 .0390 |
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C .25 .7442 -.0569 .0978 |
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O1 .25 .8915 -.0750 .0978 |
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O2 .4618 .6836 -.0737 .0978 |
|
|
| 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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