#------------------------------------------------------------------------------
#$Date: 2025-09-08 09:11:16 +0200 (Mon 08 de Sep de 2025) $
#$Revision: 302051 $
#$URL: svn://www.crystallography.net/cod/cif/3/00/05/3000558.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_3000558
loop_
_publ_author_name
'Bin Cao'
_publ_section_title
;
 A Li-rich layered oxide cathode with remarkable capacity and prolonged
 cycle life
;
_journal_name_full               'Chemical Engineering Journal'
_journal_year                    2024
_chemical_formula_structural     'Li Co0.333 Ni0.333 Mn0.333 O2'
_chemical_formula_sum            'Co0.333 Li Mn0.333 Ni0.333 O2'
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   2.85893
_cell_length_b                   2.85893
_cell_length_c                   14.29022
_cell_volume                     101.152
_journal_article_reference
https://www.sciencedirect.com/science/article/abs/pii/S1385894724030092
_cod_data_source_file            LiTMO_F2.cif
_cod_data_source_block           LiCo0.333Ni0.333Mn0.333O2
_cod_depositor_comments
'Releasing structure 3000558 into public domain as published material.'
_cod_original_cell_volume        101.15249290030438
_cod_database_code               3000558
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
y,x,-z
-x,-x+y,-z
x-y,-y,-z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
-y,-x,z
x,x-y,z
-x+y,y,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
y+2/3,x+1/3,-z+1/3
-x+2/3,-x+y+1/3,-z+1/3
x-y+2/3,-y+1/3,-z+1/3
-x+2/3,-y+1/3,-z+1/3
y+2/3,-x+y+1/3,-z+1/3
x-y+2/3,x+1/3,-z+1/3
-y+2/3,-x+1/3,z+1/3
x+2/3,x-y+1/3,z+1/3
-x+y+2/3,y+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3
y+1/3,x+2/3,-z+2/3
-x+1/3,-x+y+2/3,-z+2/3
x-y+1/3,-y+2/3,-z+2/3
-x+1/3,-y+2/3,-z+2/3
y+1/3,-x+y+2/3,-z+2/3
x-y+1/3,x+2/3,-z+2/3
-y+1/3,-x+2/3,z+2/3
x+1/3,x-y+2/3,z+2/3
-x+y+1/3,y+2/3,z+2/3
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
Li1 Li+1 0 0.00000000 0.00000000 0.97441761 0.0
Co1 Co+3 0 0.00000000 0.50000000 0.33333333 0.0
Ni2 Ni+2 0 0.00000000 0.00000000 0.02500000 0.0
Mn1 Mn+4 0 0.00000000 0.50000000 0.33333333 0.0
Ni1 Ni+2 0 0.00000000 0.50000000 0.30876142 0.0
Li2 Li+1 0 0.00000000 0.50000000 0.02500000 0.0
O1 O-2 0 0.00000000 0.24136152 1.000000000 0.0
