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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/40/1514034.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_1514034
_publ_author_name
'Wei, Y.-J. Ehrenberg, H. Bramnik, N.N. Nikolowski, K. Baehtz, C. Fuess, H.'
_publ_section_title
;
 In situ synchrotron diffraction study of high temperature prepared
 orthorhombic Li Mn O2
;
_journal_page_first              253
_journal_page_last               257
_journal_paper_doi               10.1016/j.ssi.2006.11.018
_journal_volume                  178
_journal_year                    2007
_chemical_formula_structural     'Li (Mn O2)'
_chemical_formula_sum            'Li Mn O2'
_chemical_name_systematic        'Lithium Manganate(III) - Ht'
_space_group_IT_number           59
_symmetry_Int_Tables_number      59
_symmetry_space_group_name_Hall  '-P 2c 2a'
_symmetry_space_group_name_H-M   'P m n m :2'
_audit_creation_date             2007/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.5725(1)
_cell_length_b                   5.7419(2)
_cell_length_c                   2.8037(1)
_cell_volume                     73.611(4)
_citation_journal_id_ASTM
'primary Solid State Ionics 2007 178 253 257 SSIOD3'
_refine_ls_R_factor_all          0.108
_cod_data_source_file            'data_LiMnO2melanie156501.cif'
_cod_data_source_block           LiMnO2melanie156501.cif
_cod_original_cell_volume        73.61
_cod_original_sg_symbol_H-M      'P m n m Z'
_cod_original_formula_sum        'Li1 Mn1 O2'
_cod_database_code               1514034
loop_
_journal_name_full
'Solid State Ionics'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+1/2, -y, z+1/2'
2 '-x, -y, z+1/2'
3 'x+1/2, -y, -z'
4 '-x, -y, -z'
5 '-x+1/2, y, -z+1/2'
6 'x, y, -z+1/2'
7 '-x+1/2, y, z'
8 'x, y, 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
Li1 Li1+ 2 a 0.250 0.08838 0.250 0.857 0 1.0
Li2 Li1+ 2 a 0.250 0.62050 0.250 0.143 0 1.0
Mn1 Mn3+ 2 a 0.250 0.08838 0.250 0.143 0 0.5
Mn2 Mn3+ 2 a 0.250 0.62050 0.250 0.857 0 0.5
O1 O2- 2 b 0.750 0.14357 0.250 1. 0 1.0
O2 O2- 2 b 0.750 0.62629 0.250 1. 0 1.0
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Mn3+ 3
O2- -2