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[求助] 求大神赐ZrMnNi和Zr9Ni11的CIF文件，不胜感激

求大神赐ZrMnNi和Zr9Ni11的CIF文件
ZrMnNi: C15拉维斯相立方结构，pdf卡片号：65-6506
Zr9Ni11: pdf卡片号：33-0963
Zr（Cr0.6Ni0.4)2: C14拉维斯相六方结构 pdf卡片号：80-2188

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Whenindoubt,moveforward!

1楼 2012-12-29 12:14:07

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fengyeruge: 金币+50, ★★★★★最佳答案, 非常感谢，是不是把这些内容拷到txt文件以后把后缀改成cif就能用了？ 2012-12-29 14:23:09

*data for ICSD #643180
Coll Code 643180
Rec  Date 2008/07/07
Mod  Date 2009/08/01
Chem Name Manganese Nickel Zirconium (1/1/1)
Structured  Mn Ni Zr
Sum       Mn1 Ni1 Zr1
ANX       NO2
D(calc)    7.67
Title    Examination of thr Laves phase interactions in the systems Zr (Fe,
         Co, Ni)2 - Zr Mn2
Author(s) Pet'kov, V.V.
Reference Russian Metallurgy
         (1972), 1972(5), 113-115
Unit Cell 7.08 7.08 7.08 90.0 90.0 90.0
Vol       354.89
Z          8
Space Group F d -3 m S
SG Number 227
Cryst Sys cubic
Pearson    cF24
Wyckoff    d a
Red Cell F  5.006 5.006 5.006 60 60 60 88.724
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Unit cell dimensions taken from figure
         Metals Solute Record: (MnxNi1-x)2Zr, x= 0-0.5, a= 0.688-
         0.708 nm, (information taken from figure)
         Metals composition/sof details M= Mn,Ni
         Structure type : Cu2Mg
         X-ray diffraction from single crystal
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Mn 1  +0 16 d  0.625    0.625    0.625       0.50    0
Ni 1  +0 16 d  0.625    0.625    0.625       0.50    0
Zr 1  +0 8 a 0          0          0             1       0
*end for ICSD #643180
-----------------------------------------

*data for ICSD #105487
Coll Code 105487
Rec  Date 2004/10/01
Chem Name Nickel Zirconium (11/9)
Structured  Ni11 Zr9
Sum       Ni11 Zr9
ANX       N9O11
D(calc)    7.55
Title    Crystal structure of the intermetallic compound Ni11 Zr9
Author(s) Glimois, J.L.;Becle, C.;Develey, G.;Moreau, J.M.
Reference Journal of the Less-Common Metals
         (1979), 64, 87-90
Unit Cell 9.88(1) 9.88 6.61(1) 90. 90. 90.
Vol       645.23
Z          2
Space Group I 4/m
SG Number 87
Cryst Sys tetragonal
Pearson    tI40
Wyckoff    i h2 d b a
R Value    .092
Red Cell I  6.61 7.728 7.728 79.462 64.682 64.682 322.616
Trans Red 0.000 0.000 1.000 / -0.500 -0.500 0.500 / 0.500 -0.500 0.500
Comments The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-072-2681
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 33-963
         X-ray diffraction (powder)
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Ni 1  +0 2 b 0          0          0.5          1.       0
Ni 2  +0 4 d 0          0.5       0.25          1.       0
Ni 3  +0 16 i  0.225    0.125    0.22          1.       0
Zr 1  +0 2 a 0          0          0             1.       0
Zr 2  +0 8 h 0.405    0.210    0             1.       0
Zr 3  +0 8 h 0.108    0.305    0             1.       0
*end for ICSD #105487
--------------------------------------------

*data for ICSD #70050
Coll Code 70050
Rec  Date 1996/10/14
Mod  Date 2008/08/01
Chem Name Zirconium Chromium Nickel (1/1.2/0.8)
Structured  Zr (Cr0.6 Ni0.4)2
Sum       Cr1.2 Ni0.8 Zr1
ANX       NO2
D(calc)    7.38
Title    Neutron diffraction study of Zr (Cr0.6 Ni0.4)2 D3.3
Author(s) Joubert, J.M.;Latroche, M.;Percheron-Guegan, A.;Bouree-Vigneron, F.
Reference Journal of Alloys Compd.
         (1995), 217, 283-286
Unit Cell 5.0291(4) 5.0291(4) 8.2348(7) 90. 90. 120.
Vol       180.37
Z          4
Space Group P 63/m m c
SG Number 194
Cryst Sys hexagonal
Pearson    hP12
Wyckoff    h f a
R Value    .057
Red Cell P  5.029 5.029 8.234 90 90 119.999 180.37
Trans Red 1.000 0.000 0.000 / 0.000 1.000 0.000 / 0.000 0.000 1.000
Comments The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-080-2188
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 48-1309
         Rietveld profile refinement applied
         Structure type : MgZn2
         X-ray diffraction (powder)
Atom  # OX SITE    x          y          z          SOF    H
Zr 1  +0 4 f 0.3333    0.6667    0.0632(5)    1.       0
Cr 1  +0 2 a 0          0          0             0.6       0
Ni 1  +0 2 a 0          0          0             0.4       0
Cr 2  +0 6 h 0.8307(13)  0.6614(26)  0.25          0.6       0
Ni 2  +0 6 h 0.8307(13)  0.6614(26)  0.25          0.4       0
*end for ICSD #70050