#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/40/1514035.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_1514035
_publ_author_name
'Wei, Y.J. Ehrenberg, H. Kim, K.B. Park, C.W. Huang, Z.F. Baehtz, C.'
_publ_section_title
;
 Characterizations on the structural and electronic properties of thermal
 lithiated Li0.33 Mn O2
;
_journal_page_first              273
_journal_page_last               277
_journal_volume                  470
_journal_year                    2009
_chemical_formula_structural     'Li0.33 (Mn O2)'
_chemical_formula_sum            'Li0.33 Mn O2'
_chemical_name_systematic        'Lithium Manganese Oxide (0.33/1/2)'
_space_group_IT_number           12
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2009/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 88.3
_cell_angle_gamma                90.
_cell_formula_units_Z            6
_cell_length_a                   13.798(5)
_cell_length_b                   2.839(6)
_cell_length_c                   4.925(2)
_cell_volume                     192.8(4)
_citation_journal_id_ASTM
'primary Journal of Alloys and Compounds 2009 470 273 277 JALCEU'
_refine_ls_R_factor_all          0.0138
_[local]_cod_data_source_file    'data_LiMnO2melanie162591.cif'
_[local]_cod_data_source_block   LiMnO2melanie162591.cif
_[local]_cod_chemical_formula_sum_orig 'Li0.33 Mn1 O2'
_cod_original_cell_volume        192.84
_cod_database_code               1514035
loop_
_journal_name_full
'Journal of Alloys and Compounds'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, y, -z'
2 '-x, -y, -z'
3 'x, -y, z'
4 'x, y, z'
5 '-x+1/2, y+1/2, -z'
6 '-x+1/2, -y+1/2, -z'
7 'x+1/2, -y+1/2, z'
8 'x+1/2, y+1/2, z'
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
Mn1 Mn3.67+ 2 a 0 0 0 1. 0 0
Mn2 Mn3.67+ 4 i 0.342 0 0.477 1. 0 0
O1 O2- 4 i 0.058 0 0.339 1. 0 0
O2 O2- 4 i 0.412 0 0.183 1. 0 0
O3 O2- 4 i 0.239 0 0.770 1. 0 0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Mn3.67+ 3.67
O2- -2
_journal_paper_doi 10.1016/j.jallcom.2008.02.036