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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/19/4001902.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_4001902
loop_
_publ_author_name
'Armstrong, A. Robert'
'Paterson, Allan J.'
'Dupré, Nicolas'
'Grey, Clare P.'
'Bruce, Peter G.'
_publ_section_title
;
 Structural evolution of layered LiₓMnyO₂: combined neutron, NMR,
 and electrochemical study
;
_journal_coden_ASTM              CMATEX
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1016
_journal_page_last               1023
_journal_paper_doi               10.1021/cm0621747
_journal_volume                  19
_journal_year                    2007
_chemical_formula_structural     'Li1.07 Mn0.76 O2'
_chemical_formula_sum            'Li1.07 Mn0.76 O2'
_chemical_name_systematic        'Lithium Manganese Oxide (1.07/0.76/2)'
_space_group_IT_number           166
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_date             2008/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   2.8752(12)
_cell_length_b                   2.8752(12)
_cell_length_c                   14.391(5)
_cell_volume                     103.03(7)
_refine_ls_R_factor_all          0.0194
_cod_data_source_file            'data_LiMnO2melanie173135.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1395854350.2-D290F29E9218B844.cif
_cod_original_cell_volume        103.03
_cod_original_sg_symbol_H-M      'R -3 m H'
_cod_database_code               4001902
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x-y, -y, -z'
2 '-x, -x+y, -z'
3 'y, x, -z'
4 'x-y, x, -z'
5 'y, -x+y, -z'
6 '-x, -y, -z'
7 '-x+y, y, z'
8 'x, x-y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
13 'x-y+2/3, -y+1/3, -z+1/3'
14 'x-y+1/3, -y+2/3, -z+2/3'
15 '-x+2/3, -x+y+1/3, -z+1/3'
16 '-x+1/3, -x+y+2/3, -z+2/3'
17 'y+2/3, x+1/3, -z+1/3'
18 'y+1/3, x+2/3, -z+2/3'
19 'x-y+2/3, x+1/3, -z+1/3'
20 'x-y+1/3, x+2/3, -z+2/3'
21 'y+2/3, -x+y+1/3, -z+1/3'
22 'y+1/3, -x+y+2/3, -z+2/3'
23 '-x+2/3, -y+1/3, -z+1/3'
24 '-x+1/3, -y+2/3, -z+2/3'
25 '-x+y+2/3, y+1/3, z+1/3'
26 '-x+y+1/3, y+2/3, z+2/3'
27 'x+2/3, x-y+1/3, z+1/3'
28 'x+1/3, x-y+2/3, z+2/3'
29 '-y+2/3, -x+1/3, z+1/3'
30 '-y+1/3, -x+2/3, z+2/3'
31 '-x+y+2/3, -x+1/3, z+1/3'
32 '-x+y+1/3, -x+2/3, z+2/3'
33 '-y+2/3, x-y+1/3, z+1/3'
34 '-y+1/3, x-y+2/3, z+2/3'
35 'x+2/3, y+1/3, z+1/3'
36 'x+1/3, y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_B_iso_or_equiv
Li1 Li1+ 3 b 0 0 0.5 .89(5) 0 1.2(4)
Li2 Li1+ 6 c 0 0 0.124(6) .09(2) 0 .5
Mn1 Mn3.86+ 3 a 0 0 0 .76(2) 0 .12(14)
O1 O2- 6 c 0 0 0.2610(2) 1. 0 1.44(10)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Mn3.86+ 3.86
O2- -2
