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[交流] 【求助】求助晶体结构已有2人参与

大家谁有βFeSi2晶体结构和原子坐标数据。

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1楼 2010-05-27 16:30:59

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asus1984(金币+10):谢谢 2010-05-27 16:54:28
帝夫:谢谢交流 2010-06-01 16:38:30

*data for ICSD #9119
Coll Code 9119
Rec  Date 1980/01/01
Mod  Date 2006/04/01
Chem Name Iron Silicide (1/2) - Beta
Structured  Fe Si2
Sum       Fe1 Si2
ANX       NO2
D(calc)    4.94
Title    Structure cristalline du disilicure de fer, Fe Si2 beta
Author(s) Dusausoy, Y.;Protas, J.
Reference Acta Crystallographica B (24,1968-38,1982)
         (1971), 27, 1209-1218
         Golden Book of Phase Transitions, Wroclaw
         (2002), 1, 1-123
Unit Cell 9.863(7) 7.791(6) 7.833(6) 90. 90. 90.
Vol       601.91
Z          16
Space Group C m c a
SG Number 64
Cryst Sys orthorhombic
Pearson    oS48
Wyckoff    g2 f d
R Value    .043
Red Cell C  6.284 6.284 7.833 89.999 89.999 103.388 300.954
Trans Red -0.500 0.500 0.000 / 0.500 0.500 0.000 / 0.000 0.000 -1.000
Comments Stable up to 1223 K (2nd ref., Tomaszewski), above P4/mmm
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-071-0642
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 20-532
         Structure type : FeSi2(oS48)
         X-ray diffraction from single crystal
         At least one temperature factor is implausible or
         meaningless but agrees with the value given in the paper.
Atom  # OX SITE    x          y          z          SOF    H       ITF(B)
Fe 1  +0 8 d 0.2146(2) 0          0             1.       0       0.1154
Fe 2  +0 8 f 0.5       0.3086(2) 0.1851(2)    1.       0       0.1342
Si 1  +0 16 g  0.1282(2) 0.2746(3) 0.0512(4)    1.       0       0.3014
Si 2  +0 16 g  0.3727(2) 0.0450(3) 0.2261(3)    1.       0       0.3828
*end for ICSD #9119