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Hydroxycalcioromeite |
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Rouse R C, Dunn P J, Peacor D R, Wang L |
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Journal of Solid State Chemistry 141 (1998) 562-569 |
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Structural studies of the natural antimonian pyrochlores I. Mixed valency, |
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cation site splitting, and symmetry reduction in lewisite |
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Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil |
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Sample: Fd-3m refinement |
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_database_code_amcsd 0013952 |
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10.277 10.277 10.277 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaA .5 .5 .5 .52 .830 .0105 .0105 .0105 -.0012 -.0012 -.0012 |
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MnA .5 .5 .5 .035 .830 .0105 .0105 .0105 -.0012 -.0012 -.0012 |
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NaA .5 .5 .5 .005 .830 .0105 .0105 .0105 -.0012 -.0012 -.0012 |
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Sb3+A' .4835 .4835 .5386 .0542 1.31 .0206 .0206 .0084 -.0117 .0004 .0004 |
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Sb5+B 0 0 0 .495 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
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TiB 0 0 0 .38 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
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FeB 0 0 0 .095 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
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AlB 0 0 0 .03 .3195 .00405 .00405 .00405 -.00049 -.00049 -.00049 |
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O1 .3242 .125 .125 1.04 .0148 .0124 .0124 0 0 .0074 |
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OH2 .375 .375 .375 .91 3.30 .0418 .0418 .0418 0 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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| |
|
Hydroxycalcioromeite |
| |
Rouse R C, Dunn P J, Peacor D R, Wang L |
| |
Journal of Solid State Chemistry 141 (1998) 562-569 |
|
Structural studies of the natural antimonian pyrochlores I. Mixed valency, |
|
cation site splitting, and symmetry reduction in lewisite |
|
Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil |
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Sample: F-43m refinement |
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_database_code_amcsd 0013953 |
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10.277 10.277 10.277 90 90 90 F-43m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaA .8720 .8720 .8720 .52 .612 .0078 .0078 .0078 -.0007 -.0007 -.0007 |
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MnA .8720 .8720 .8720 .035 .612 .0078 .0078 .0078 -.0007 -.0007 -.0007 |
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NaA .8720 .8720 .8720 .005 .612 .0078 .0078 .0078 -.0007 -.0007 -.0007 |
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Sb3+A' .8918 .8918 .8415 .1083 2.30 .0378 .0378 .0120 -.0342 .0031 .0031 |
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Sb5+B .37522 .37522 .37522 .495 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
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TiB .37522 .37522 .37522 .38 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
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FeB .37522 .37522 .37522 .095 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
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AlB .37522 .37522 .37522 .03 .3346 .00424 .00424 .00424 -.00056 -.00056 -.00056 |
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O1a .3046 0 0 1.55 .0152 .0219 .0219 0 0 -.0154 |
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O1b .4512 .25 .25 .46 .0086 .0044 .0044 0 0 -.0030 |
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OH2a .75 .75 .75 .91 3.33 .0422 .0422 .0422 0 0 0 |
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OH2b 0 0 0 .91 3.04 .0391 .0391 .0391 0 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)
|
| |
|
Hydroxycalcioromeite |
| |
Rouse R C, Dunn P J, Peacor D R, Wang L |
| |
Journal of Solid State Chemistry 141 (1998) 562-569 |
|
Structural studies of the natural antimonian pyrochlores I. Mixed valency, |
|
cation site splitting, and symmetry reduction in lewisite |
|
Locality: cinnabar mine, Tripuhy, Ouro Preto, Minas Gerias, Brazil |
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Sample: F23 refinement |
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_database_code_amcsd 0013954 |
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10.277 10.277 10.277 90 90 90 F23 |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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CaA .8723 .8723 .8723 .52 .640 .0081 .0081 .0081 -.0006 -.0006 -.0006 |
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MnA .8723 .8723 .8723 .035 .640 .0081 .0081 .0081 -.0006 -.0006 -.0006 |
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NaA .8723 .8723 .8723 .005 .640 .0081 .0081 .0081 -.0006 -.0006 -.0006 |
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Sb3+A' .8913 .8920 .8414 .1083 2.32 .0387 .0375 .0120 -.0345 .0021 .0040 |
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Sb5+B .37519 .37519 .37519 .495 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
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TiB .37519 .37519 .37519 .38 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
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FeB .37519 .37519 .37519 .095 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
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AlB .37519 .37519 .37519 .03 .3337 .00423 .00423 .00423 -.00054 -.00054 -.00054 |
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O1a .3040 0 0 1.55 .0152 .0243 .0192 0 0 -.0156 |
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O1b .4509 .25 .25 0.48 .0092 .0029 .0059 0 0 -.0029 |
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OH2a .75 .75 .75 .91 3.29 .0416 .0416 .0416 0 0 0 |
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OH2b 0 0 0 .91 3.08 .0391 .0391 .0391 0 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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