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 #86426 Coll Code 86426 Rec Date 1999/11/30/星期二 Mod Date 2007/8/1/星期三 Chem Name Molybdenum Oxide - Beta Structured Mo O3 Sum Mo1 O3 ANX AX3 D(calc) 4.49 Title beta-(Mo O3) produced from a novel freeze drying route Author(s) Parise, J.B.;McCarron, E.M.;von Dreele, R.B.;Goldstone, J.A. Reference Journal of Solid State Chemistry (1991), 93, 193-201 Golden Book of Phase Transitions, Wroclaw (2002), 1, 1-123 Unit Cell 7.1228(7) 5.3660(6) 5.5665(6) 90. 92.01(1) 90. Vol 212.63 Z 4 Space Group P 1 21/c 1 SG Number 14 Cryst Sys monoclinic Pearson mP16 Wyckoff e5 a R Value .057 Red Cell P 5.366 5.566 7.122 92.01 89.999 89.999 212.626 Trans Red 0.000 1.000 0.000 / 0.000 0.000 -1.000 / -1.000 0.000 0.000 Comments Stable up to 623 K (2nd ref., Tomaszewski) Neutron diffraction (powder) The structure has been assigned a PDF number (calculated powder diffraction data): 01-089-1554 The structure has been assigned a PDF number (experimental powder diffraction data): 47-1081 Rietveld profile refinement applied Temperature in Kelvin: 300 Temperature factors available Atom # OX SITE x y z SOF H ITF(U) Mo 1 +6 2 a 0 0 0 1. 0 0.069 Mo 2 +6 4 e 0.4975(12) 0.9804(15) 0.1146(15) 0.5 0 0.017(2) O 1 -2 4 e 0.9611(8) 0.2837(10) 0.2124(9) 1. 0 0.012(2) O 2 -2 4 e 0.2447(17) 0.0794(8) 0.9982(12) 1. 0 0.047(2) O 3 -2 4 e 0.5339(25) 0.2996(27) 0.9288(30) 0.5 0 0.094(7) O 4 -2 4 e 0.5572(20) 0.2828(27) 0.7630(21) 0.5 0 0.043(4) Std. Notes Transformation Method: Tidy TRANS Origin 0 1/2 1/2 Std. Cell 7.1228 5.3660 5.5665 90 92.010 90 Std. Vol. 212.63 Std. Z 4 Std. SG P121/C1 Std. Atom Atom # OX SITE x y z SOF Mo 1 +6 2 a 0 0 0 1. Mo 2 +6 4 e .49750 .01960 .11460 .500 O 1 -2 4 e .03890 .21630 .28760 1. O 2 -2 4 e .75530 .07940 .00180 1. O 3 -2 4 e .46610 .29960 .07120 .500 O 4 -2 4 e .44280 .28280 .23700 .500 *end for ICSD #86426查看更多
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