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求助Bi2WO6，pdf卡片号为39-0256的cif文件
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*data for ICSD #67647 Coll Code 67647 Rec Date 1994/01/19 Mod Date 2010/08/01 Chem Name Dibismuth Tungstate Structured Bi2 (W O6) Sum Bi2 O6 W1 ANX AB2X6 Min Name Russellite D(calc) 9.5 Title The crystal structure of russelite; a re-determination using neutron powder diffraction of synthetic Bi2 W O6 Author(s) Knight, K.S. Reference Mineralogical Magazine (1969-) (1992), 56, 399-409 Unit Cell 5.43726(20) 16.43018(50) 5.45842(20) 90. 90. 90. Vol 487.63 Z 4 Space Group P c a 21 SG Number 29 Cryst Sys orthorhombic Pearson oP36 Wyckoff a9 R Value 0.0519 Red Cell P 5.437 5.458 16.430 89.999 89.999 90 487.631 Trans Red 1.000 0.000 0.000 / 0.000 0.000 1.000 / 0.000 -1.000 0.000 Comments In sp.gr. Aba2 R(profile, isotropic)=0.077 (B's from .8 to 3.7), phase transition at 1233 K, mean M-O (CN=6): 2.383, 2.379, 1.940 AE: Bi1: 6p1c: O7; Bi2: 5y1c O6; O1,6: 3n Bi2 W; O2,3: 4t Bi4; O4: 2n W2; O5: 3l Bi W2 Compound with mineral name: Russellite The structure has been assigned a PDF number (calculated powder diffraction data): 01-079-2381 The structure has been assigned a PDF number (experimental powder diffraction data): 26-1044 Rietveld profile refinement applied Synchrotron radiation (powder) Temperature factors available Structure type : Bi2WO6(oP36) 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 a 0.52055(31) 0.42238(10) 0.97608(56) 1. 0 0.436(29) Bi 2 +3 4 a 0.48240(31) 0.07712(10) 0.97956(55) 1. 0 0.595(32) W 1 +6 4 a 0.00706(87) 0.24948(25) 0 1. 0 0.159(22) O 1 -2 4 a 0.05787(78) 0.14016(28) 0.07680(74) 1. 0 0.852(77) O 2 -2 4 a 0.25969(37) 0.99942(21) 0.26347(84) 1. 0 0.687(87) O 3 -2 4 a 0.24029(37) 0.50056(20) 0.25763(91) 1. 0 0.397(74) O 4 -2 4 a 0.70587(47) 0.23237(14) 0.25069(52) 1. 0 0.786(34) O 5 -2 4 a 0.21308(48) 0.26392(16) 0.33079(55) 1. 0 0.957(37) O 6 -2 4 a 0.56157(74) 0.35984(27) 0.56183(62) 1. 0 0.689(80) Std. Notes Transformation Method: Tidy Std. Cell 5.4373 16.4302 5.4584 90 90 90 Std. Vol. 487.63 Std. Z 4 Std. SG PCA21 Std. Atom Atom # OX SITE x y z SOF Bi 1 +3 4 a .47945 .57762 .47608 1. Bi 2 +3 4 a .01760 .07712 .47956 1. W 1 +6 4 a .00706 .24948 .00000 1. O 1 -2 4 a .05787 .14016 .07680 1. O 2 -2 4 a .75969 .00058 .26347 1. O 3 -2 4 a .24029 .50056 .25763 1. O 4 -2 4 a .70587 .23237 .25069 1. O 5 -2 4 a .21308 .26392 .33079 1. O 6 -2 4 a .43843 .64016 .06183 1. *end for ICSD #67647 |
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