data_154067-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of 
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                154067
_audit_creation_date               2007/04/01
_chemical_name_systematic
;
Lithium Nickel Manganese(IV) Oxide (1.2/0.2/0.6/2)
;
_chemical_formula_structural       'Li (Ni0.2 Li0.2 Mn0.6) O2'
_chemical_formula_sum              'Li1.2 Mn0.6 Ni0.2 O2'
_publ_section_title
;
Charge/discharge behavior of Li (Ni0.20 Li0.20 Mn0.60) O2 and Li 
(Co0.20 Li0.27 Mn0.53) O2 cathode materials in lithium secondary 
batteries
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Solid State Ionics' 2005 176 1035 1042 SSIOD3
_publ_author_name
;
Hong Young-Sik;Park Yong Joon;Ryu Kwang Sun;Chang Soon Ho
;
_cell_length_a                     2.8611(2)
_cell_length_b                     2.8611(2)
_cell_length_c                     14.273(1)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  120.
_cell_volume                       101.18
_cell_formula_units_Z              3
_symmetry_space_group_name_H-M     'R -3 m H'
_symmetry_Int_Tables_number        166
_refine_ls_R_factor_all            .0425
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1	'x-y, -y, -z'
  2	'-x, -x+y, -z'
  3	'y, x, -z'
  4	'x-y, x, -z'
  5	'y, -x+y, -z'
  6	'-x, -y, -z'
  7	'-x+y, y, z'
  8	'x, x-y, z'
  9	'-y, -x, z'
 10	'-x+y, -x, z'
 11	'-y, x-y, z'
 12	'x, y, z'
 13	'x-y+.6666, -y+.3333, -z+.3333'
 14	'x-y+.3333, -y+.6666, -z+.6666'
 15	'-x+.6666, -x+y+.3333, -z+.3333'
 16	'-x+.3333, -x+y+.6666, -z+.6666'
 17	'y+.6666, x+.3333, -z+.3333'
 18	'y+.3333, x+.6666, -z+.6666'
 19	'x-y+.6666, x+.3333, -z+.3333'
 20	'x-y+.3333, x+.6666, -z+.6666'
 21	'y+.6666, -x+y+.3333, -z+.3333'
 22	'y+.3333, -x+y+.6666, -z+.6666'
 23	'-x+.6666, -y+.3333, -z+.3333'
 24	'-x+.3333, -y+.6666, -z+.6666'
 25	'-x+y+.6666, y+.3333, z+.3333'
 26	'-x+y+.3333, y+.6666, z+.6666'
 27	'x+.6666, x-y+.3333, z+.3333'
 28	'x+.3333, x-y+.6666, z+.6666'
 29	'-y+.6666, -x+.3333, z+.3333'
 30	'-y+.3333, -x+.6666, z+.6666'
 31	'-x+y+.6666, -x+.3333, z+.3333'
 32	'-x+y+.3333, -x+.6666, z+.6666'
 33	'-y+.6666, x-y+.3333, z+.3333'
 34	'-y+.3333, x-y+.6666, z+.6666'
 35	'x+.6666, y+.3333, z+.3333'
 36	'x+.3333, y+.6666, z+.6666'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Li1+	1
Mn4+	4
Ni2+	2
O2-	-2
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
Li1 Li1+ 3 a 0. 0. 0. 0.983(3) 0 
Ni1 Ni2+ 3 a 0. 0. 0. 0.017(3) 0 
Li2 Li1+ 3 b 0. 0. 0.5 0.217(3) 0 
Ni2 Ni2+ 3 b 0. 0. 0.5 0.183(3) 0 
Mn1 Mn4+ 3 b 0. 0. 0.5 0.6 0 
O1 O2- 6 c 0. 0. 0.2408(3) 1. 0 

#End of data_154067-ICSD


