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lipanpan_1新虫 (职业作家)
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[求助]
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）。 已有1人参与
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1.现需要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）。 2.活性炭的结构信息(晶格常数和原子位置） |
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lipanpan_1
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5楼2018-01-09 13:45:42
gyliu
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感谢参与，应助指数 +1
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*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 |
2楼2018-01-09 11:25:38
gyliu
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【答案】应助回帖
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*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 |
3楼2018-01-09 11:28:23
gyliu
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*data for ICSD #15814 Coll Code 15814 Rec Date 1986/9/25/星期四 Mod Date 2003/4/1/星期二 Chem Name Molybdenum Oxide (4/11) - Gamma Structured Mo4 O11 Sum Mo4 O11 ANX A4X11 D(calc) 4.17 Title Crystal structure studies on monoclinic and orthorhombic Mo4 O11 Author(s) Kihlborg, L. Reference Arkiv foer Kemi (1963), 21, 365-377 Phase Transition (1992), 38, 127-220 Unit Cell 24.54 5.439 6.701 90. 94.28 90. Vol 891.91 Z 4 Space Group P 1 21/a 1 SG Number 14 Cryst Sys monoclinic Pearson mP60 Wyckoff e15 R Value .078 Red Cell P 5.439 6.701 24.54 94.28 89.999 89.999 891.909 Trans Red 0.000 1.000 0.000 / 0.000 0.000 -1.000 / -1.000 0.000 0.000 Comments Stable above 109 K (2nd ref., Tomaszewski) The structure has been assigned a PDF number (calculated powder diffraction data): 01-072-0447 The structure has been assigned a PDF number (experimental powder diffraction data): 13-142 Standard deviation missing in cell constants Temperature factors available X-ray diffraction from single crystal Atom # OX SITE x y z SOF H ITF(B) Mo 1 +5.5 4 e 0.04325(6) 0.21434(26) 0.31397(22) 1. 0 0.338 Mo 2 +5.5 4 e 0.10168(6) 0.73691(21) 0.65713(22) 1. 0 0.229 Mo 3 +5.5 4 e 0.16310(6) 0.22622(23) 0.99590(23) 1. 0 0.291 Mo 4 +5.5 4 e 0.22091(7) 0.72936(22) 0.33434(28) 1. 0 0.322 O 1 -2 4 e 0.0251(6) 0.7447(25) 0.7811(22) 1. 0 0.88 O 2 -2 4 e 0.0616(6) 0.4412(24) 0.4932(25) 1. 0 0.88 O 3 -2 4 e 0.0519(5) 0.9228(21) 0.4262(21) 1. 0 0.53 O 4 -2 4 e 0.0876(5) 0.2324(22) 0.123(2) 1. 0 0.58 O 5 -2 4 e 0.1278(6) 0.5164(22) 0.827(22) 1. 0 0.61 O 6 -2 4 e 0.1200(6) 0.0121(23) 0.7862(23) 1. 0 0.69 O 7 -2 4 e 0.1539(6) 0.7290(26) 0.4930(22) 1. 0 0.93 O 8 -2 4 e 0.1899(6) 0.4501(22) 0.1730(22) 1. 0 0.63 O 9 -2 4 e 0.1822(5) 0.9590(22) 0.1361(21) 1. 0 0.56 O 10 -2 4 e 0.2185(5) 0.2292(20) 0.8322(22) 1. 0 0.47 O 11 -2 4 e 0.2488(6) 0.9966(22) 0.4852(24) 1. 0 0.65 Std. Notes Transformation Method: Tidy REMARK Transformed from setting P 1 21/a 1.--> P 21/c TRANS c,-b,a origin 1/2 1/2 0 Std. Cell 6.7010 5.4390 24.5400 90 94.280 90 Std. Vol. 891.91 Std. Z 4 Std. SG P121/C1 Std. Atom Atom # OX SITE x y z SOF Mo 1 +5.5 4 e .81397 .28566 .04325 1. Mo 2 +5.5 4 e .15713 .76309 .10168 1. Mo 3 +5.5 4 e .49590 .27378 .16310 1. Mo 4 +5.5 4 e .16566 .27064 .27909 1. O 1 -2 4 e .28110 .75530 .02510 1. O 2 -2 4 e .00680 .55880 .43840 1. O 3 -2 4 e .07380 .07720 .44810 1. O 4 -2 4 e .62300 .26760 .08760 1. O 5 -2 4 e .32700 .51640 .62780 1. O 6 -2 4 e .28620 .48790 .12000 1. O 7 -2 4 e .00700 .27100 .34610 1. O 8 -2 4 e .67300 .04990 .18990 1. O 9 -2 4 e .36390 .04100 .31780 1. O 10 -2 4 e .33220 .27080 .21850 1. O 11 -2 4 e .01480 .00340 .25120 1. *end for ICSD #15814 |
4楼2018-01-09 11:32:14
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