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X射线衍/散射测试

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[求助] 求两个CIF文件

菱形结构的GeTe
立方结构的GeTe

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1楼 2011-09-20 22:31:09

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linhua0402313

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lichun1210(金币+1): 感谢回帖交流！ 2011-09-20 22:55:20

*data for ICSD #165414
Coll Code 165414
Rec  Date 2010/02/01
Chem Name Germanium Telluride (1/1)
Structured  Ge Te
Sum       Ge1 Te1
ANX       AX
D(calc)    6.26
Title    Single structure widely distributed in a (Ge Te) - (Sb2 Te3)
         pseudobinary system: a rock salt structure is retained by
         intrinsically containing an enormous number of vacancies within its
         crystal
Author(s) Matsunaga, T.;Kojima, R.;Yamada, N.;Kifune, K.;Kubota, Y.;Tabata,
         Y.;Takata, M.
Reference Inorganic Chemistry
         (2006), 45(5), 2235-2241
Unit Cell 4.2708(5) 4.2708(5) 4.2708(5) 58.459(6) 58.459(6) 58.459(6)
Vol       53.14
Z          1
Space Group R 3 m R
SG Number 160
Cryst Sys trigonal/rhombohedral
Pearson    hR2
Wyckoff    a2
R Value    .011
Red Cell RR 4.170 4.170 4.270 60.770 60.770 59.999 53.14
Trans Red -1.000 0.000 1.000 / 0.000 -1.000 1.000 / 0.000 0.000 1.000
Comments Electron structure calculation
         Rietveld profile refinement applied
         Synchrotron radiation (powder)
         Temperature in Kelvin: 293
         Structure calculated theoretically
         Structure type : GeTe(subcell)
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Ge 1  +2 1 a 0.5300(2) 0.5300(2) 0.5300(2)    1.       0
Te 1  -2 1 a 0.       0.       0.          1.       0
Std. Notes  Transformation Method: Tidy
         REMARK Transformed from rhombohedral cell.--> R 3 m
         TRANS  a-b,b-c,a+b+c    -x,-y,-z
         cell volume changed: R3MR(z=1) --> R3MH(z=3)
Std. Cell 4.1709 4.1709 10.5815 90 90 120
Std. Vol. 159.42
Std. Z    3
Std. SG    R3MH
Std. Atom
Atom  # OX SITE    x          y          z          SOF
Ge 1  +2 3 a 0          0          .47000       1.
Te 1  -2 3 a 0          0          .00000       1.
*end for ICSD #165414

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2楼2011-09-20 22:41:30

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linhua0402313

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lichun1210(金币+1): 欢迎常来晶体版交流！ 2011-09-20 22:55:34

*data for ICSD #600823
Coll Code 600823
Rec  Date 2008/07/07
Mod  Date 2009/08/01
Chem Name Germanium Telluride (1/1)
Structured  Ge Te
Sum       Ge1 Te1
ANX       NO
D(calc)    6.2
Title    The systems Ge0.98 Te - Cr Te and Sn0.98 Te - Cr Te
Author(s) Stavrianidis, S.A.;Kutsiya, A.A.;Keiyan, G.A.;Markeliya,
         R.A.;Shvangiradze, R.R.
Reference Inorganic Materials (USSR) (see: Izv.Akad.Nauk, Neorg.Mater.)
         (1984), 20(10), 1520-1521
Unit Cell 5.986 5.986 5.986 90.0 90.0 90.0
Vol       214.49
Z          4
Space Group F m -3 m
SG Number 225
Cryst Sys cubic
Pearson    cF8
Wyckoff    b a
Red Cell F  4.232 4.232 4.232 60 60 60 53.623
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 formula record: Ge Te (z = 4) FM3-M
         Metals Sdata Record: INT= count; RAD= Cu; APP=
         diffractometer
         Standard deviation missing in cell constants
         Structure type : NaCl
         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
Ge 1  +0 4 a 0          0          0             1       0
Te 1  +0 4 b 0.5       0.5       0.5          1       0
Std. Notes  Transformation Method: Tidy
         Multiple transformations possible, first one selected
Std. Cell 5.9860 5.9860 5.9860 90 90 90
Std. Vol. 214.49
Std. Z    4
Std. SG    FM3-M
Std. Atom
Atom  # OX SITE    x          y          z          SOF
Ge 1  +0 4 a 0          0          0             1.
Te 1  +0 4 b .5       .5       .5          1.
*end for ICSD #600823

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3楼2011-09-20 22:42:40

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