#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/53/19/1531998.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_1531998
loop_
_publ_author_name
'Ooms, F.G.B.'
'Kelder, E.M.'
'Wagemaker, M.'
'Mulder, F.M.'
'van Well, A.A.'
'Schoonman, J.'
_publ_section_title
;
 Structure determination of high-voltage Li Mgx Ni0.5-x Mn1.5 O4 spinels
 for Li-ion batteries
;
_journal_name_full               'Appl. Phys. A'
_journal_page_first              S1089
_journal_page_last               S1091
_journal_volume                  74
_journal_year                    2002
_chemical_formula_sum            'Li Mn1.476 Ni0.478 O4'
_chemical_name_systematic        'Li Ni0.478 Mn1.476 O4'
_space_group_IT_number           212
_symmetry_space_group_name_Hall  'P 4acd 2ab 3'
_symmetry_space_group_name_H-M   'P 43 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.1685
_cell_length_b                   8.1685
_cell_length_c                   8.1685
_cell_volume                     545.038
_citation_journal_id_ASTM        APAMFC
_cod_data_source_file            Ooms_APAMFC_2002_1103.cif
_cod_data_source_block           Li1Mn1.476Ni0.478O4
_cod_original_cell_volume        545.0382
_cod_original_formula_sum        'Li1 Mn1.476 Ni0.478 O4'
_cod_database_code               1531998
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y+3/4,x+1/4,z+3/4
-x+1/2,-y,z+1/2
y+3/4,-x+3/4,z+1/4
x+1/2,-y+1/2,-z
y+1/4,x+3/4,-z+3/4
-x,y+1/2,-z+1/2
-y+1/4,-x+1/4,-z+1/4
z,x,y
-x+3/4,z+1/4,y+3/4
-z+1/2,-x,y+1/2
x+3/4,-z+3/4,y+1/4
z+1/2,-x+1/2,-y
x+1/4,z+3/4,-y+3/4
-z,x+1/2,-y+1/2
-x+1/4,-z+1/4,-y+1/4
y,z,x
y+1/2,-z+1/2,-x
z+1/4,y+3/4,-x+3/4
-y,z+1/2,-x+1/2
-z+1/4,-y+1/4,-x+1/4
-y+1/2,-z,x+1/2
z+3/4,-y+3/4,x+1/4
-z+3/4,y+1/4,x+3/4
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
Ni1 Ni+2 0.625 0.625 0.625 0.956 0.0
O1 O-2 0.3856 0.3856 0.3856 1 0.0
Li1 Li+1 0.0051 0.0051 0.0051 1 0.0
O2 O-2 0.1028 0.1249 0.3925 1 0.0
Mn1 Mn+4 0.125 0.3766 0.8736 0.984 0.0
