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Bi2O3 |
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Yashima M, Ishimura D |
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Chemical Physics Letters 378 (2003) 395-399 |
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Crystal structure and disorder of the fast oxide-ion conductor cubic Bi2O3 |
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Note: sample at T = 778 deg C |
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Note: this is called gamma-Bi2O3 |
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_database_code_amcsd 0012192 |
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5.6549 5.6549 5.6549 90 90 90 Fm-3m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Bi 0 0 0 .078 |
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O1 .25 .25 .25 .23 .08 |
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O2 .335 .335 .335 .13 .121 .12 .12 .12 .007 .007 .007 |
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| Download AMC data (View Text File)
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Ziesite |
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Yashima M, Suzuki R O |
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Physical Review B79 (2009) 125201-6 |
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Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7: |
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A GGA+U study |
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Note: theoretical study, in a triclinic setting |
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_database_code_amcsd 0018361 |
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7.8468 5.6213 10.18 103.61 109.71 45.74 P1 |
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atom x y z |
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Cu1 .7582 .8522 .9841 |
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Cu2 .3897 .8522 .5159 |
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Cu3 .6103 .1478 .4841 |
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Cu4 .2419 .1478 .0159 |
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V1 .5566 .4431 .2134 |
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V2 .0003 .4431 .2866 |
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V3 .4434 .5569 .7866 |
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V4 .9997 .5569 .7134 |
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O1 .8650 .2700 .2500 |
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O2 .1350 .7301 .7500 |
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O3 .3673 .8110 .1354 |
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O4 .8218 .8110 .3646 |
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O5 .6327 .1890 .8646 |
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O6 .1782 .1890 .6354 |
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O7 .5339 .1805 .1021 |
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O8 .2856 .1805 .3979 |
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O9 .4661 .8195 .8979 |
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O10 .7144 .8195 .6021 |
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O11 .4853 .5046 .3723 |
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O12 .0101 .5046 .1277 |
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O13 .5147 .4954 .6277 |
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O14 .9899 .4954 .8723 |
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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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Ziesite |
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Yashima M, Suzuki R O |
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Physical Review B79 (2009) 125201-6 |
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Electronic structure and magnetic properties of monoclinic beta-Cu2V2O7: |
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A GGA+U study |
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Note: this is a modification of the monoclinic structure from the |
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Calvo & Faggiani (1975) paper, in the triclinic setting |
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Locality: synthetic |
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_database_code_amcsd 0018362 |
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7.687 5.54982 10.09 104 110.45 46.17 P1 |
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atom x y z |
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Cu1 .7638 .8528 .9860 |
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Cu2 .3834 .8528 .5140 |
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Cu3 .6166 .1472 .4860 |
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Cu4 .2362 .1472 .0140 |
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V1 .5641 .4438 .2130 |
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V2 .9921 .4438 .2870 |
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V3 .4359 .5562 .7870 |
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V4 .0079 .5562 .7130 |
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O1 .8646 .2708 .2500 |
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O2 .1354 .7292 .7500 |
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O3 .3631 .8058 .1338 |
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O4 .8311 .8058 .3662 |
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O5 .6369 .1942 .8662 |
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O6 .1689 .1942 .6338 |
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O7 .5344 .1762 .1024 |
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O8 .2894 .1762 .3976 |
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O9 .4656 .8238 .8976 |
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O10 .7106 .8238 .6024 |
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O11 .4846 .5024 .3709 |
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O12 .0130 .5024 .1291 |
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O13 .5154 .4976 .6291 |
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O14 .9870 .4976 .8709 |
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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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