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Fe3C的晶体结构，原子坐标
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急需Fe3C的晶体结构，原子坐标，它有两种结构，正交晶系和六方晶系 有那位同仁知道请教一下，谢谢 [search]Fe3C 晶体结构[/search] |
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huahua1216
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*data for ICSD #16593 Coll Code 16593 Rec Date 1980/01/01 Mod Date 1997/11/10 Chem Name Iron Carbide (3/1) Structured Fe3 C Sum C1 Fe3 ANX NO3 Min Name Cohenite D(calc) 7.67 Title Comparison of X-ray and neutron-diffraction refinements of the structure of cementite Fe3 C Author(s) Herbstein, F.H.;Smuts, J. Reference Acta Crystallographica (1,1948-23,1967) (1964), 17, 1331-1332 Unit Cell 5.09 6.748 4.523 90. 90. 90. Vol 155.35 Z 4 Space Group P n m a SG Number 62 Cryst Sys orthorhombic Pearson oP16 Wyckoff d c2 R Value .044 Red Cell P 4.523 5.09 6.748 90 90 90 155.353 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments Compound with mineral name: Cohenite The structure has been assigned a PDF number: 34-1 New refinement based on previously measured intensities Structure type : Fe3C X-ray diffraction (powder) At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Fe 1 +0 8 d 0.186(2) 0.063(2) 0.328(2) 1. 0 Fe 2 +0 4 c 0.036(2) 0.25 0.852(4) 1. 0 C 1 +0 4 c 0.89(2) 0.25 0.45(1) 1. 0 *end for ICSD #16593 |
2楼2008-06-28 10:55:48
huahua1216
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不知道是不是
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*data for ICSD #44354 Coll Code 44354 Rec Date 2000/07/15 Chem Name Iron Carbide (3/1) - Epsilon Structured Fe3 C Sum C1 Fe3 ANX NO3 D(calc) 6.96 Title Study of metallic carbides by electron diffraction. Part III. Iron carbides Author(s) Nagakura, S. Reference Journal of the Physical Society of Japan (1959), 14, 186-195 Unit Cell 4.767 4.767 4.354 90. 90. 120. Vol 85.69 Z 2 Space Group P 63 2 2 SG Number 182 Cryst Sys hexagonal Pearson hP8 Wyckoff g d c Red Cell P 4.354 4.767 4.767 120 90 90 85.686 Trans Red 0.000 0.000 1.000 / 1.000 0.000 0.000 / 0.000 1.000 0.000 Comments Thin layers PDF 36-1249 (Fe2 C) Total SOF on at least one site differs from unity (SOF < 0.997 resp. SOF > 1.003) The structure has been assigned a PDF number: 36-1249 X-ray diffraction (powder) No R value given in the paper. At least one temperature factor missing in the paper. Atom # OX SITE x y z SOF H Fe 1 +0 6 g 0.3333 0 0 1. 0 C 1 +0 2 c 0.3333 0.6667 0.25 0.5 0 C 2 +0 2 d 0.3333 0.6667 0.75 0.5 0 *end for ICSD #44354 |
3楼2008-06-28 10:57:08
4楼2008-06-28 11:08:27