MO3（三氧化钼）三种相（alpha,bate,gama）结构信息（晶格常数，空间群，原子位置）。？*data for ICSD #180590 Coll Code 180590 Rec Date 2011/8/1/星期一 Chem Name Molybdenum Trioxide - Alpha Structured Mo O3 Sum Mo1 O3 ANX AX3 D(calc) 4.7 Title Sublimation growth and vibrational microspectrometry of alpha - (Mo O3) single crystals Author(s) Atuchin, V.V.;Gavrilova, T.A.;Grigorieva, T.I.;Kuratieva, N.V.;Okotrub, K.A.;Pervukhina, N.V.;Surovtsev, N.V. Reference Journal of Crystal Growth (2011), 318, 987-990 Unit Cell 13.8674(7) 3.6976(2) 3.9644(2) 90. 90. 90. Vol 203.28 Z 4 Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP16 Wyckoff c4 R Value .0154 Red Cell P 3.697 3.964 13.867 90 89.999 89.999 203.279 Trans Red 0.000 1.000 0.000 / 0.000 0.000 -1.000 / -1.000 0.000 0.000 Comments Temperature in Kelvin: 297 Temperature factors available Structure type : MoO3 X-ray diffraction from single crystal Atom # OX SITE x y z SOF H ITF(U) Mo 1 +6 4 c 0.3984(1) 0.250 0.5862(1) 1. 0 0.005(1) O 1 -2 4 c 0.4117(1) 0.250 0.0222(5) 1. 0 0.010(1) O 2 -2 4 c 0.4357(1) 0.750 0.5018(5) 1. 0 0.008(1) O 3 -2 4 c 0.2783(1) 0.250 0.5346(5) 1. 0 0.013(1) Std. Notes Transformation Method: Tidy TRANS Origin 0 1/2 0 Std. Cell 13.8674 3.6976 3.9644 90 90 90 Std. Vol. 203.28 Std. Z 4 Std. SG PNMA Std. Atom Atom # OX SITE x y z SOF Mo 1 +6 4 c .10160 .25 .08620 1. O 1 -2 4 c .08830 .25 .52220 1. O 2 -2 4 c .43570 .25 .50180 1. O 3 -2 4 c .22170 .25 .03460 1. *end for ICSD #180590查看更多
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