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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/25/4002582.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_4002582
loop_
_publ_author_name
'Venkatraman, S.'
'Manthiram, A.'
_publ_section_title
;
 Structural and chemical characterization of layered Li1-x Ni1-y Mny O2-d
 (y = 0.25 and 0.5, and 0 < 1-x < 1) oxides
;
_journal_name_full               'Chemistry of Materials (1,1989-)'
_journal_page_first              5003
_journal_page_last               5009
_journal_volume                  15
_journal_year                    2003
_chemical_formula_sum            'Li Mn0.5 Ni0.499 O2'
_chemical_name_systematic
'(Li0.882 Ni0.118) ((Mn0.5 Ni0.381 Li0.118) O2)'
_space_group_IT_number           166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   2.8879
_cell_length_b                   2.8879
_cell_length_c                   14.269
_cell_volume                     103.060
_citation_journal_id_ASTM        CMATEX
_cod_data_source_file            Venkatraman_CMATEX_2003_1250.cif
_cod_data_source_block           Li1Mn0.5Ni0.499O2
_cod_original_cell_volume        103.0596
_cod_original_formula_sum        'Li1 Mn0.5 Ni0.499 O2'
_cod_database_code               4002582
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 0 0 0.2441 1 0.0
Mn1 Mn+3 0 0 0.5 0.5 0.0
Li1 Li+1 0 0 0 0.882 0.0
Li2 Li+1 0 0 0.5 0.118 0.0
Ni1 Ni+2 0 0 0 0.118 0.0
Ni2 Ni+3 0 0 0.5 0.381 0.0