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Nevskite |
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Gaudin E, Jobic S, Evain M, Brec R, Rouxel J |
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Materials Research Bulletin 30 (1995) 549-561 |
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Charge balance in some BixSey phases through atomic structure determination |
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and band structure calculations |
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Locality: synthetic |
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_database_code_amcsd 0014372 |
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4.212 4.212 22.942 90 90 120 P-3m1 |
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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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Bi1 1/3 2/3 .0419 .74 .023 .024 .024 .037 .0122 0 0 |
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Se1' 1/3 2/3 .0419 .26 .023 .024 .024 .037 .0122 0 0 |
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Se1 0 0 .1279 .013 .018 .018 .004 .009 0 0 |
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Bi2 2/3 1/3 .2041 .023 .017 .017 .035 .0087 0 0 |
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Se2 1/3 2/3 .2797 .013 .012 .012 .014 .006 0 0 |
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Bi 0 0 .3727 .009 .009 .009 .007 .0048 0 0 |
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Se3 2/3 1/3 .4404 .72 .021 .019 .019 .025 .0098 0 0 |
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Bi3' 2/3 1/3 .4404 .28 .021 .019 .019 .025 .0098 0 0 |
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View JMOL 3-D Structure (permalink) |
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