#------------------------------------------------------------------------------
#$Date: 2019-10-28 05:26:23 +0200 (Mon, 28 Oct 2019) $
#$Revision: 219710 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/45/4514525.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4514525
loop_
_publ_author_name
'Xie, Yin'
'Jin, Yongcheng'
'Xiang, Lan'
_publ_section_title
;
 Tuning the Nanoarea Interfacial Properties for the Improved Performance
 of Li-Rich Polycrystalline Li-Mn-O Spinel.
;
_journal_issue                   16
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              14796
_journal_page_last               14802
_journal_paper_doi               10.1021/acsami.9b01651
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'Li1.37 Mn1.85 O4'
_space_group_IT_number           227
_space_group_name_Hall           'F 4d 2 3 -1d'
_space_group_name_H-M_alt        'F d -3 m :1'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  'F 4d 2 3 -1d'
_symmetry_space_group_name_H-M   'F d -3 m :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.1335(8)
_cell_length_b                   8.1335(8)
_cell_length_c                   8.1335(8)
_cell_volume                     538.06(9)
_cod_data_source_file            am9b01651_si_004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4514525
loop_
_space_group_symop.magn_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 z,x,y
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7 -z,-x,y
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9 y,z,x
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15 y+1/4,-x+1/4,z+1/4
16 -y+1/4,x+1/4,z+1/4
17 x+1/4,z+1/4,-y+1/4
18 -x+1/4,z+1/4,y+1/4
19 -x+1/4,-z+1/4,-y+1/4
20 x+1/4,-z+1/4,y+1/4
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22 z+1/4,-y+1/4,x+1/4
23 -z+1/4,y+1/4,x+1/4
24 -z+1/4,-y+1/4,-x+1/4
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27 x+1/4,-y+1/4,z+1/4
28 -x+1/4,y+1/4,z+1/4
29 -z+1/4,-x+1/4,-y+1/4
30 -z+1/4,x+1/4,y+1/4
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32 z+1/4,-x+1/4,y+1/4
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34 y+1/4,-z+1/4,x+1/4
35 -y+1/4,z+1/4,x+1/4
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56 -z,x+1/2,-y+1/2
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64 -y+1/4,x+3/4,z+3/4
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67 -x+1/4,-z+3/4,-y+3/4
68 x+1/4,-z+3/4,y+3/4
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72 -z+1/4,-y+3/4,-x+3/4
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75 x+1/4,-y+3/4,z+3/4
76 -x+1/4,y+3/4,z+3/4
77 -z+1/4,-x+3/4,-y+3/4
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79 z+1/4,x+3/4,-y+3/4
80 z+1/4,-x+3/4,y+3/4
81 -y+1/4,-z+3/4,-x+3/4
82 y+1/4,-z+3/4,x+3/4
83 -y+1/4,z+3/4,x+3/4
84 y+1/4,z+3/4,-x+3/4
85 -y,-x+1/2,z+1/2
86 y,x+1/2,z+1/2
87 -y,x+1/2,-z+1/2
88 y,-x+1/2,-z+1/2
89 -x,-z+1/2,y+1/2
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91 x,z+1/2,y+1/2
92 -x,z+1/2,-y+1/2
93 -z,-y+1/2,x+1/2
94 -z,y+1/2,-x+1/2
95 z,-y+1/2,-x+1/2
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100 x+1/2,-y,-z+1/2
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105 y+1/2,z,x+1/2
106 -y+1/2,z,-x+1/2
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108 -y+1/2,-z,x+1/2
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114 -x+3/4,z+1/4,y+3/4
115 -x+3/4,-z+1/4,-y+3/4
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129 -y+3/4,-z+1/4,-x+3/4
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133 -y+1/2,-x,z+1/2
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135 -y+1/2,x,-z+1/2
136 y+1/2,-x,-z+1/2
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146 -x+1/2,-y+1/2,z
147 -x+1/2,y+1/2,-z
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149 z+1/2,x+1/2,y
150 z+1/2,-x+1/2,-y
151 -z+1/2,-x+1/2,y
152 -z+1/2,x+1/2,-y
153 y+1/2,z+1/2,x
154 -y+1/2,z+1/2,-x
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156 -y+1/2,-z+1/2,x
157 y+3/4,x+3/4,-z+1/4
158 -y+3/4,-x+3/4,-z+1/4
159 y+3/4,-x+3/4,z+1/4
160 -y+3/4,x+3/4,z+1/4
161 x+3/4,z+3/4,-y+1/4
162 -x+3/4,z+3/4,y+1/4
163 -x+3/4,-z+3/4,-y+1/4
164 x+3/4,-z+3/4,y+1/4
165 z+3/4,y+3/4,-x+1/4
166 z+3/4,-y+3/4,x+1/4
167 -z+3/4,y+3/4,x+1/4
168 -z+3/4,-y+3/4,-x+1/4
169 -x+3/4,-y+3/4,-z+1/4
170 x+3/4,y+3/4,-z+1/4
171 x+3/4,-y+3/4,z+1/4
172 -x+3/4,y+3/4,z+1/4
173 -z+3/4,-x+3/4,-y+1/4
174 -z+3/4,x+3/4,y+1/4
175 z+3/4,x+3/4,-y+1/4
176 z+3/4,-x+3/4,y+1/4
177 -y+3/4,-z+3/4,-x+1/4
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179 -y+3/4,z+3/4,x+1/4
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181 -y+1/2,-x+1/2,z
182 y+1/2,x+1/2,z
183 -y+1/2,x+1/2,-z
184 y+1/2,-x+1/2,-z
185 -x+1/2,-z+1/2,y
186 x+1/2,-z+1/2,-y
187 x+1/2,z+1/2,y
188 -x+1/2,z+1/2,-y
189 -z+1/2,-y+1/2,x
190 -z+1/2,y+1/2,-x
191 z+1/2,-y+1/2,-x
192 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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
Li1 Li 0 0 0 Uiso 0.046 8 0.632(2) d
Mn1 Mn 0 0 0 Uiso 0.0197 8 0.173(2) d
Li2 Li 0.625 0.625 0.625 Uiso 0.046 16 0.197(3) d
Mn2 Mn 0.625 0.625 0.625 Uiso 0.0197 16 0.742(3) d
O1 O 0.3885(2) 0.3885(2) 0.3885(2) Uiso 0.0133 32 0.998(9) d
Mn3 Mn 0.125 0.125 0.125 Uiso 0.0197 16 0.046(2) d
Li3 Li 0.125 0.125 0.125 Uiso 0.046 16 0.011(2) d
Li4 Li 0.5 0.5 0.5 Uiso 0.046 8 0.347(7) d
Mn4 Mn 0.5 0.5 0.5 Uiso 0.0197 8 0.033(7) d
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li 0.0012 0.0004 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn -0.4969 2.8035 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0516 0.0335 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
