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求单斜BiVO4的ISCD#33243 cif文件 已有1人参与
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sharkv8088
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*data for ICSD #33243 Coll Code 33243 Rec Date 1985/01/31 Mod Date 2008/02/01 Chem Name Bismuth Vanadate Structured Bi (V O4) Sum Bi1 O4 V1 ANX ABX4 Min Name Clinobisvanite D(calc) 6.94 Title Crystal structure and optical observations of Bi V O4 Author(s) Liu, J.-C.;Chen, J.-P.;Li, D.-L Reference Wu Li Hsueh Pao (= Acta Physica Sinica) (1983), 32, 1053-1060 Unit Cell 5.197 5.096 11.702 90. 90. 90.4 Vol 309.91 Z 4 Space Group I 1 1 2/b SG Number 15 Cryst Sys monoclinic Pearson mS24 Wyckoff f2 e2 R Value .058 Red Cell I 5.096 5.197 6.883 112.018 111.562 90.4 154.954 Trans Red 0.000 -1.000 0.000 / -1.000 0.000 0.000 / 0.500 0.500 -0.500 Comments AE: Bi: O8; V: O4; O1,2: Bi2 V Compound with mineral name: Clinobisvanite The structure has been assigned a PDF number (calculated powder diffraction data): 01-075-2480 The structure has been assigned a PDF number (experimental powder diffraction data): 14-688 Standard deviation missing in cell constants Structure type prototype : BiVO4 Temperature factors available Structure type : BiVO4 X-ray diffraction from single crystal At least one temperature factor is implausible or meaningless but agrees with the value given in the paper. Atom # OX SITE x y z SOF H ITF(B) Bi 1 +3 4 e 0 0.25 0.6337(1) 1. 0 -.064 V 1 +5 4 e 0 0.25 0.1352(5) 1. 0 0.392 O 1 -2 8 f 0.149(3) 0.506(8) 0.210(2) 1. 0 0.43 O 2 -2 8 f 0.258(3) 0.379(8) 0.451(2) 1. 0 0.566 Std. Notes Transformation Method: Tidy REMARK Transformed from setting I 1 1 2/b.--> C 2/c TRANS -a-b,c,b Std. Cell 7.2532 11.7020 5.0960 90 134.234 90 Std. Vol. 309.91 Std. Z 4 Std. SG C12/C1 Std. Atom Atom # OX SITE x y z SOF Bi 1 +3 4 e 0 .63370 .25 1. V 1 +5 4 e 0 .13520 .25 1. O 1 -2 8 f .14900 .21000 .14300 1. O 2 -2 8 f .25800 .45100 .37900 1. *end for ICSD #33243 |
2楼2018-02-03 12:37:35