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【答案】应助回帖
感谢参与,应助指数 +1
*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 |
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