#------------------------------------------------------------------------------
#$Date: 2017-01-19 08:05:27 +0100 (jue 19 de ene de 2017) $
#$Revision: 190698 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/50/1545072.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_1545072
loop_
_publ_author_name
'Idemoto, Y.'
'Shimizu, D.'
'Koura, N.'
'Takahashi, Y.'
'Akimoto, J.'
_publ_section_title
;
 Electronic structure of LiMn1-xMxO2 (M=Mn,Co,Ni,Zn) as a cathode active
 material for Li secondary battery by MEM/Rietveld analysis and first
 principles calculations
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              849
_journal_page_last               852
_journal_volume                  114
_journal_year                    2006
_chemical_formula_sum            'Li Mn0.95 Ni0.05 O2'
_chemical_name_common            LiMn0.95Ni0.05O2
_space_group_IT_number           59
_space_group_name_H-M_alt        'P m m n'
_symmetry_space_group_name_Hall  'P 2 2ab -1ab'
_symmetry_space_group_name_H-M   'P m m n :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.54(9)
_cell_length_b                   2.79(5)
_cell_length_c                   5.7(1)
_cell_volume                     72(2)
_cod_data_source_file            LiMnO2.cif
_cod_data_source_block           LiMnO2
_cod_original_formula_sum        'Li1 Mn0.95 Ni0.05 O2'
_cod_database_code               1545072
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x, -y, z'
'-x, y, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Li 1.0 0.500000 0.500000 0.126(6) Biso 0.010000 Li
MnNi 0.9500 0.500000 0.500000 0.6340(7) Biso 0.800000 Mn
MnNi 0.0500 0.500000 0.500000 0.6340(7) Biso 0.800000 Ni
O1 1.0 1.000000 0.500000 0.1460(10) Biso 0.010000 O
O2 1.0 1.000000 0.500000 0.6080(10) Biso 0.010000 O
