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lovemaganyt

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[交流] 【求助】求LiNiO2和Li4Ti5O12的CIF文件

如题，感谢各位啊，急求！

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1楼 2011-01-06 17:37:24

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jshine

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lovemaganyt(金币+59):感谢感谢啊 2011-01-06 21:52:27

这个是li1.33Ti1.67O4
#### CIF created by Crystallographica 2 ####

data_LithiumTitaniumOxide

_audit_creation_method                   'Crystallographica 2'
_cell_angle_alpha                      90
_cell_angle_beta                         90
_cell_angle_gamma                      90
_cell_formula_units_Z                   8
_cell_length_a                         8.35876
_cell_length_b                         8.35876
_cell_length_c                         8.35876
_cell_volume                            584.017
_cgraph_comments                      'Mixed conduction for the spinel type (1 - x)(Li4/3 Ti5/3

   O4) - x(Li Cr Ti O4) system

'
_cgraph_title                         'Lithium Titanium Oxide (1.33/1.67/4)'
_chemical_formula_sum                   'Li (Li0.333 Ti1.667) O4'
_symmetry_space_group_name_H-M          'F d -3 m'
_symmetry_space_group_name_Hall       ' F 4d 2 3 -1d'

loop_
      _symmetry_equiv_pos_as_xyz
      'x, y, z'
      'x, y+1/2, z+1/2'
      'x+1/2, y, z+1/2'
      'x+1/2, y+1/2, z'
      '-x+1/4, -y+1/4, -z+1/4'
      '-x+1/4, -y-1/4, -z-1/4'
      '-x-1/4, -y+1/4, -z-1/4'
      '-x-1/4, -y-1/4, -z+1/4'
      '-y+1/4, x+1/4, z+1/4'
      '-y+1/4, x-1/4, z-1/4'
      '-y-1/4, x+1/4, z-1/4'
      '-y-1/4, x-1/4, z+1/4'
      '-x, -y, z'
      '-x, -y+1/2, z+1/2'
      '-x+1/2, -y, z+1/2'
      '-x+1/2, -y+1/2, z'
      'y+1/4, -x+1/4, z+1/4'
      'y+1/4, -x-1/4, z-1/4'
      'y-1/4, -x+1/4, z-1/4'
      'y-1/4, -x-1/4, z+1/4'
      'x+1/4, -z+1/4, y+1/4'
      'x+1/4, -z-1/4, y-1/4'
      'x-1/4, -z+1/4, y-1/4'
      'x-1/4, -z-1/4, y+1/4'
      'x, -y, -z'
      'x, -y+1/2, -z+1/2'
      'x+1/2, -y, -z+1/2'
      'x+1/2, -y+1/2, -z'
      'x+1/4, z+1/4, -y+1/4'
      'x+1/4, z-1/4, -y-1/4'
      'x-1/4, z+1/4, -y-1/4'
      'x-1/4, z-1/4, -y+1/4'
      'z+1/4, y+1/4, -x+1/4'
      'z+1/4, y-1/4, -x-1/4'
      'z-1/4, y+1/4, -x-1/4'
      'z-1/4, y-1/4, -x+1/4'
      '-x, y, -z'
      '-x, y+1/2, -z+1/2'
      '-x+1/2, y, -z+1/2'
      '-x+1/2, y+1/2, -z'
      '-z+1/4, y+1/4, x+1/4'
      '-z+1/4, y-1/4, x-1/4'
      '-z-1/4, y+1/4, x-1/4'
      '-z-1/4, y-1/4, x+1/4'
      'y, -x, -z'
      'y, -x+1/2, -z+1/2'
      'y+1/2, -x, -z+1/2'
      'y+1/2, -x+1/2, -z'
      '-y, x, -z'
      '-y, x+1/2, -z+1/2'
      '-y+1/2, x, -z+1/2'
      '-y+1/2, x+1/2, -z'
      '-x, z, -y'
      '-x, z+1/2, -y+1/2'
      '-x+1/2, z, -y+1/2'
      '-x+1/2, z+1/2, -y'
      '-x, -z, y'
      '-x, -z+1/2, y+1/2'
      '-x+1/2, -z, y+1/2'
      '-x+1/2, -z+1/2, y'
      '-z, -y, x'
      '-z, -y+1/2, x+1/2'
      '-z+1/2, -y, x+1/2'
      '-z+1/2, -y+1/2, x'
      'z, -y, -x'
      'z, -y+1/2, -x+1/2'
      'z+1/2, -y, -x+1/2'
      'z+1/2, -y+1/2, -x'
      'z, x, y'
      'z, x+1/2, y+1/2'
      'z+1/2, x, y+1/2'
      'z+1/2, x+1/2, y'
      'y, z, x'
      'y, z+1/2, x+1/2'
      'y+1/2, z, x+1/2'
      'y+1/2, z+1/2, x'
      '-y, -z, x'
      '-y, -z+1/2, x+1/2'
      '-y+1/2, -z, x+1/2'
      '-y+1/2, -z+1/2, x'
      'z, -x, -y'
      'z, -x+1/2, -y+1/2'
      'z+1/2, -x, -y+1/2'
      'z+1/2, -x+1/2, -y'
      '-y, z, -x'
      '-y, z+1/2, -x+1/2'
      '-y+1/2, z, -x+1/2'
      '-y+1/2, z+1/2, -x'
      '-z, -x, y'
      '-z, -x+1/2, y+1/2'
      '-z+1/2, -x, y+1/2'
      '-z+1/2, -x+1/2, y'
      '-z, x, -y'
      '-z, x+1/2, -y+1/2'
      '-z+1/2, x, -y+1/2'
      '-z+1/2, x+1/2, -y'
      'y, -z, -x'
      'y, -z+1/2, -x+1/2'
      'y+1/2, -z, -x+1/2'
      'y+1/2, -z+1/2, -x'
      '-z+1/4, -x+1/4, -y+1/4'
      '-z+1/4, -x-1/4, -y-1/4'
      '-z-1/4, -x+1/4, -y-1/4'
      '-z-1/4, -x-1/4, -y+1/4'
      '-y+1/4, -z+1/4, -x+1/4'
      '-y+1/4, -z-1/4, -x-1/4'
      '-y-1/4, -z+1/4, -x-1/4'
      '-y-1/4, -z-1/4, -x+1/4'
      'y+1/4, z+1/4, -x+1/4'
      'y+1/4, z-1/4, -x-1/4'
      'y-1/4, z+1/4, -x-1/4'
      'y-1/4, z-1/4, -x+1/4'
      '-z+1/4, x+1/4, y+1/4'
      '-z+1/4, x-1/4, y-1/4'
      '-z-1/4, x+1/4, y-1/4'
      '-z-1/4, x-1/4, y+1/4'
      'y+1/4, -z+1/4, x+1/4'
      'y+1/4, -z-1/4, x-1/4'
      'y-1/4, -z+1/4, x-1/4'
      'y-1/4, -z-1/4, x+1/4'
      'z+1/4, x+1/4, -y+1/4'
      'z+1/4, x-1/4, -y-1/4'
      'z-1/4, x+1/4, -y-1/4'
      'z-1/4, x-1/4, -y+1/4'
      'z+1/4, -x+1/4, y+1/4'
      'z+1/4, -x-1/4, y-1/4'
      'z-1/4, -x+1/4, y-1/4'
      'z-1/4, -x-1/4, y+1/4'
      '-y+1/4, z+1/4, x+1/4'
      '-y+1/4, z-1/4, x-1/4'
      '-y-1/4, z+1/4, x-1/4'
      '-y-1/4, z-1/4, x+1/4'
      'y+1/4, x+1/4, -z+1/4'
      'y+1/4, x-1/4, -z-1/4'
      'y-1/4, x+1/4, -z-1/4'
      'y-1/4, x-1/4, -z+1/4'
      '-y+1/4, -x+1/4, -z+1/4'
      '-y+1/4, -x-1/4, -z-1/4'
      '-y-1/4, -x+1/4, -z-1/4'
      '-y-1/4, -x-1/4, -z+1/4'
      '-x+1/4, z+1/4, y+1/4'
      '-x+1/4, z-1/4, y-1/4'
      '-x-1/4, z+1/4, y-1/4'
      '-x-1/4, z-1/4, y+1/4'
      '-x+1/4, -z+1/4, -y+1/4'
      '-x+1/4, -z-1/4, -y-1/4'
      '-x-1/4, -z+1/4, -y-1/4'
      '-x-1/4, -z-1/4, -y+1/4'
      'z+1/4, -y+1/4, x+1/4'
      'z+1/4, -y-1/4, x-1/4'
      'z-1/4, -y+1/4, x-1/4'
      'z-1/4, -y-1/4, x+1/4'
      '-z+1/4, -y+1/4, -x+1/4'
      '-z+1/4, -y-1/4, -x-1/4'
      '-z-1/4, -y+1/4, -x-1/4'
      '-z-1/4, -y-1/4, -x+1/4'
      'x+1/4, y+1/4, -z+1/4'
      'x+1/4, y-1/4, -z-1/4'
      'x-1/4, y+1/4, -z-1/4'
      'x-1/4, y-1/4, -z+1/4'
      '-x+1/4, y+1/4, z+1/4'
      '-x+1/4, y-1/4, z-1/4'
      '-x-1/4, y+1/4, z-1/4'
      '-x-1/4, y-1/4, z+1/4'
      'x+1/4, -y+1/4, z+1/4'
      'x+1/4, -y-1/4, z-1/4'
      'x-1/4, -y+1/4, z-1/4'
      'x-1/4, -y-1/4, z+1/4'
      '-y, -x, z'
      '-y, -x+1/2, z+1/2'
      '-y+1/2, -x, z+1/2'
      '-y+1/2, -x+1/2, z'
      'y, x, z'
      'y, x+1/2, z+1/2'
      'y+1/2, x, z+1/2'
      'y+1/2, x+1/2, z'
      'x, -z, -y'
      'x, -z+1/2, -y+1/2'
      'x+1/2, -z, -y+1/2'
      'x+1/2, -z+1/2, -y'
      'x, z, y'
      'x, z+1/2, y+1/2'
      'x+1/2, z, y+1/2'
      'x+1/2, z+1/2, y'
      '-z, y, -x'
      '-z, y+1/2, -x+1/2'
      '-z+1/2, y, -x+1/2'
      '-z+1/2, y+1/2, -x'
      'z, y, x'
      'z, y+1/2, x+1/2'
      'z+1/2, y, x+1/2'
      'z+1/2, y+1/2, x'

loop_
      _atom_site_label
      _atom_site_type_symbol
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_U_iso_or_equiv
      _atom_site_thermal_displace_type
      _atom_site_occupancy
      Li1 Li1+ 0 0 0 0 Uiso 1
      Li2 Li1+ 0.625 0.625 0.625 0.0103601 Uiso 0.1667
      Ti1 Ti4+ 0.625 0.625 0.625 0.0103601 Uiso 0.8333
      O1 O2- 0.3881 0.3881 0.3881 0.00840966 Uiso 1

_eof

#### End of Crystallographic Information File ####

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4楼2011-01-06 20:33:09

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jshine

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★
lovemaganyt(金币+1):谢谢参与

*data for ICSD #153550
Coll Code 153550
Rec  Date 2006/10/01
Chem Name Lithium Nickel(III) Oxide
Structured  Li (Ni O2)
Sum       Li1 Ni1 O2
ANX       ABX2
D(calc)    4.78
Title    Mechanochemical synthesis of Li Ni O2
Author(s) Chang Chunchieh;Kumta, P.N.
Reference Materials Science and Engineering B
         (2005), 116, 341-345
Unit Cell 2.87562 2.87562 14.20137 90. 90. 120.
Vol       101.7
Z          3
Space Group R -3 m H
SG Number 166
Cryst Sys trigonal/rhombohedral
Pearson    hR4
Wyckoff    c b a
Red Cell RH 2.875 2.875 5.016 73.344 73.344 60 33.9
Trans Red 1.000 0.000 0.000 / 1.000 1.000 0.000 / 0.667 0.333 0.333
Comments The authors determine only the Li-Ni ordering degree (8% at
         high synthesis temperature); the coordinates and lattice
         constants are kept fixed.
         Structure type : NaCrS2
         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
Li 1  +1 3 a 0.       0.       0.          0.92    0
Ni 1  +3 3 a 0.       0.       0.          0.08    0
Li 2  +1 3 b 0.       0.       0.5          0.08    0
Ni 2  +3 3 b 0.       0.       0.5          0.92    0
O 1  -2 6 c 0.       0.       0.2417       1.       0
*end for ICSD #153550

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2楼2011-01-06 20:23:57

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

jshine

至尊木虫 (著名写手)

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下面是cif文件，打开个txt文件，下面内容考入，存成cif即可
#### CIF created by Crystallographica 2 ####

data_LithiumNickelIIIOxide

_audit_creation_method                   'Crystallographica 2'
_cell_angle_alpha                      90
_cell_angle_beta                         90
_cell_angle_gamma                      120
_cell_formula_units_Z                   3
_cell_length_a                         2.8756
_cell_length_b                         2.8756
_cell_length_c                         14.2014
_cell_volume                            101.699
_cgraph_comments                      'Mechanochemical synthesis of Li Ni O2

'
_cgraph_title                         'Lithium Nickel(III) Oxide'
_chemical_formula_sum                   'Li (Ni O2)'
_symmetry_space_group_name_H-M          'R -3 m'
_symmetry_space_group_name_Hall       '-R 3 2"'

loop_
      _symmetry_equiv_pos_as_xyz
      'x, y, z'
      'x-1/3, y+1/3, z+1/3'
      'x+1/3, y-1/3, z-1/3'
      '-x, -y, -z'
      '-x-1/3, -y+1/3, -z+1/3'
      '-x+1/3, -y-1/3, -z-1/3'
      '-y, x-y, z'
      '-y-1/3, x-y+1/3, z+1/3'
      '-y+1/3, x-y-1/3, z-1/3'
      'y, -x+y, -z'
      'y-1/3, -x+y+1/3, -z+1/3'
      'y+1/3, -x+y-1/3, -z-1/3'
      '-x+y, -x, z'
      '-x+y-1/3, -x+1/3, z+1/3'
      '-x+y+1/3, -x-1/3, z-1/3'
      'x-y, x, -z'
      'x-y-1/3, x+1/3, -z+1/3'
      'x-y+1/3, x-1/3, -z-1/3'
      'x-y, -y, -z'
      'x-y-1/3, -y+1/3, -z+1/3'
      'x-y+1/3, -y-1/3, -z-1/3'
      '-x+y, y, z'
      '-x+y-1/3, y+1/3, z+1/3'
      '-x+y+1/3, y-1/3, z-1/3'
      '-x, -x+y, -z'
      '-x-1/3, -x+y+1/3, -z+1/3'
      '-x+1/3, -x+y-1/3, -z-1/3'
      'x, x-y, z'
      'x-1/3, x-y+1/3, z+1/3'
      'x+1/3, x-y-1/3, z-1/3'
      'y, x, -z'
      'y-1/3, x+1/3, -z+1/3'
      'y+1/3, x-1/3, -z-1/3'
      '-y, -x, z'
      '-y-1/3, -x+1/3, z+1/3'
      '-y+1/3, -x-1/3, z-1/3'

loop_
      _atom_site_label
      _atom_site_type_symbol
      _atom_site_fract_x
      _atom_site_fract_y
      _atom_site_fract_z
      _atom_site_U_iso_or_equiv
      _atom_site_thermal_displace_type
      _atom_site_occupancy
      Li1 Li1+ 0 0 0 0 Uiso 0.92
      Ni1 Ni3+ 0 0 0 0 Uiso 0.08
      Li2 Li1+ 0 0 0.5 0 Uiso 0.08
      Ni2 Ni3+ 0 0 0.5 0 Uiso 0.92
      O1 O2- 0 0 0.2417 0 Uiso 1

_eof

#### End of Crystallographic Information File ####

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3楼2011-01-06 20:27:13

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