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chhge

金虫 (正式写手)

[求助] 求FeMnO4的晶体数据

求FeMnO4的晶体数据,mercury或diamond能用的数据,画图用。谢谢
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gyliu

铁杆木虫 (职业作家)

分子式不对吧?
2楼2013-01-10 09:21:17
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chhge

金虫 (正式写手)

是这个呀
3楼2013-01-10 11:10:24
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chhge

金虫 (正式写手)

分子式应该为Fe2Mn1O4
数据如下,怎么换成CIF文件呀?帮忙弄下吧,谢谢!
*data for  ICSD #170910
Coll Code  170910
Rec Date  2006/04/01
Chem Name  Manganese Diiron Oxide
Structured Mn Fe2 O4
Sum     Fe2 Mn1 O4
ANX     AB2X4
D(calc)   4.99
Title    Cation distribution and size-strain microstructure analysis in
      ultrafine Zn-Mn Ferrites obtained from acetylacetonato complexes
Author(s)  Antic, B.;Kremenovic, A.;Nikolic, A.S.;Stoiljkovic, M.
Reference  J. Phys. Chem. B
      (2004), 108(34), 12646-12651
Unit Cell  8.4983(2) 8.4983(2) 8.4983(2) 90. 90. 90.
Vol     613.75
Z      8
Space Group F d -3 m Z
SG Number  227
Cryst Sys  cubic
Pearson   cF56
Wyckoff   e d a
R Value   .094
Red Cell  F 6.009 6.009 6.009 60 60 60 153.439
Trans Red  0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments  The structure has been assigned a PDF number (calculated
      powder diffraction data): 01-073-3820
      Rietveld profile refinement applied
      Structure type : Al2MgO4
      X-ray diffraction (powder)
Atom #  OX  SITE   x      y      z      SOF   H
Mn  1 +2  8 a  0.12500   0.12500   0.12500    1.00000  0  
Fe  1 +3  16 d 0.50000   0.50000   0.50000    1.00000  0  
O  1 -2  32 e 0.2639(4)  0.2639(4)  0.2639(4)   1.00000  0  
*end for  ICSD #170910
4楼2013-01-11 20:19:47
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