#------------------------------------------------------------------------------
#$Date: 2014-03-25 18:20:39 +0200 (Tue, 25 Mar 2014) $
#$Revision: 108003 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/39/1513983.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_1513983
_publ_author_name
'Sato, K. Poojary, D.M. Clearfield, A. Kohno, M. Inoue, Y.'
_publ_section_title
;
 The surface structure of the proton-exchanged lithium manganese oxide
 spinels and their lithium-ion sieve properties
;
_journal_page_first              84
_journal_page_last               93
_journal_volume                  131
_journal_year                    1997
_chemical_formula_structural     'Li1.13 Mn2 O4'
_chemical_formula_sum            'Li1.13 Mn2 O4'
_chemical_name_systematic        'Lithium Manganese Oxide (1.13/2/4)'
_space_group_IT_number           70
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_audit_creation_date             1999/01/19
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   8.2692(4)
_cell_length_b                   8.2468(4)
_cell_length_c                   8.2205(3)
_cell_volume                     560.59(4)
_citation_journal_id_ASTM
'primary Journal of Solid State Chemistry 1997 131 84 93 JSSCBI'
_refine_ls_R_factor_all          0.04
_[local]_cod_data_source_file    'data_LiMn2O4melanie084842.cif'
_[local]_cod_data_source_block
/var/www/cod/tmp/uploads/1395764402.97-D290F29E9218B844.cif
_[local]_cod_cif_authors_sg_H-M  'F d d d Z'
_cod_original_cell_volume        560.59
_cod_database_code               1513983
loop_
_journal_name_full
'Journal of Solid State Chemistry'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x+3/4, y+3/4, -z'
2 'x+3/4, -y, z+3/4'
3 '-x, y+3/4, z+3/4'
4 '-x, -y, -z'
5 '-x+1/4, -y+1/4, z'
6 '-x+1/4, y, -z+1/4'
7 'x, -y+1/4, -z+1/4'
8 'x, y, z'
9 'x+3/4, y+1/4, -z+1/2'
10 'x+1/4, y+3/4, -z+1/2'
11 'x+1/4, y+1/4, -z'
12 'x+3/4, -y+1/2, z+1/4'
13 'x+1/4, -y, z+1/4'
14 'x+1/4, -y+1/2, z+3/4'
15 '-x, y+1/4, z+1/4'
16 '-x+1/2, y+3/4, z+1/4'
17 '-x+1/2, y+1/4, z+3/4'
18 '-x, -y+1/2, -z+1/2'
19 '-x+1/2, -y, -z+1/2'
20 '-x+1/2, -y+1/2, -z'
21 '-x+1/4, -y+3/4, z+1/2'
22 '-x+3/4, -y+1/4, z+1/2'
23 '-x+3/4, -y+3/4, z'
24 '-x+1/4, y+1/2, -z+3/4'
25 '-x+3/4, y, -z+3/4'
26 '-x+3/4, y+1/2, -z+1/4'
27 'x, -y+3/4, -z+3/4'
28 'x+1/2, -y+1/4, -z+3/4'
29 'x+1/2, -y+3/4, -z+1/4'
30 'x, y+1/2, z+1/2'
31 'x+1/2, y, z+1/2'
32 '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
Li1 Li1+ 8 a 0.125 0.125 0.125 1.13(2) 0 1.4(1)
Mn1 Mn3.435+ 16 d 0.5 0.5 0.5 1. 0 2.6(3)
O1 O2- 32 h 0.257(1) 0.267(1) 0.258(1) 1. 0 1.2(2)
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+ 1
Mn3.435+ 3.435
O2- -2