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lggm208

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[交流] 【求助】gama 三氧化二铝的建模参数（许诺五十金币）

哪位老师有伽马三氧化二铝的建模参数，方便的话请告知，给五十金币

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1楼 2011-01-17 16:57:04

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

franch

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gzqdyouxia(金币+2): 谢谢提供数据 2011-02-18 16:13:39
lggm208(金币+10): 2011-03-08 10:11:30

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Originally posted by lggm208 at 2011-01-17 16:57:04:
哪位老师有伽马三氧化二铝的建模参数，方便的话请告知，给五十金币

*data for ICSD #249140
CopyRight ?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
         Commerce on behalf of the United States.  All rights reserved.
Coll Code 249140
Rec  Date 2008/02/01
Chem Name Aluminium Oxide (2.67/4)
Structured  Al2.67 O4
Sum       Al2.67 O4
ANX       A21X32
D(calc)    3.61
Title    gamma-Alumina: a single-crystal X-ray diffraction study
Author(s) Smrcok, L.;Langer, V.;Krestan, J.
Reference Acta Crystallographica C (39,1983-)
         (2006), 62(9), i83-i84
Unit Cell 7.93820(10) 7.93820(10) 7.93820(10) 90. 90. 90.
Vol       500.23
Z          8
Space Group F d -3 m Z
SG Number 227
Cryst Sys cubic
Pearson    cF53
Wyckoff    f e d c a
R Value    .027
Red Cell F  5.613 5.613 5.613 60 60 60 125.056
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Temperature in Kelvin: 173
         X-ray diffraction from single crystal
Atom  # OX SITE    x          y          z          SOF    H
Al 1  +3 8 a 0.1250    0.1250    0.1250       0.8633(5)  0
Al 2  +3 16 d  0.5000    0.5000    0.5000       0.816(5) 0
O 1  -2 32 e  0.25673(10) 0.25673(10) 0.25673(10) 1       0
Al 3  +3 16 c  0.0000    0.0000    0.0000       0.028(5) 0
Al 4  +3 48 f  -0.123(3) 0.1250    0.1250       0.019(2) 0
Lbl  Type    U11       U22       U33       U12       U13       U23
Al1  Al3+  0.0062(3) 0.0062(3) 0.0062(3) 0.000    0.000    0.000
Al2  Al3+  0.0092(3) 0.0092(3) 0.0092(3) -0.00008(12)-0.00008(12)-0.00008(12)
O1 O2- 0.0111(3) 0.0111(3) 0.0111(3) 0.00055(16) 0.00055(16) 0.00055(16)
Al3  Al3+  0.009(6) 0.009(6) 0.009(6) 0.001(3) 0.001(3) 0.001(3)
Al4  Al3+  0.005(7) 0.006(6) 0.006(6) 0.000    0.000    0.003(5)
*end for ICSD #249140