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lyang27

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[求助] 求助锂离子电池NMC三元材料cif文件已有1人参与

NMC 111 or 622 or 811.
谢谢了!

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1楼 2018-12-11 08:44:54

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

rlafite

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【答案】应助回帖

NMC811

#------------------------------------------------------------------------------
#$Date: 2015-07-06 22:16:01 +0300 (Mon, 06 Jul 2015) $
#$Revision: 140333 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/07/1520789.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_1520789
loop_
_publ_author_name
'Arai, H.'
'Tsuda, M.'
'Sakurai, Y.'
_publ_section_title
;
Lithium nickelate electrodes with enhanced high-temperature performance
and thermal stability
;
_journal_name_full             'Journal of Power Sources'
_journal_page_first             76
_journal_page_last             81
_journal_volume                90
_journal_year                   2000
_chemical_formula_sum          'Co0.1 Li1.0 Mn0.1 Ni0.8 O2'
_chemical_name_systematic
'(Li0.95 Ni0.05) (Li0.05 Ni0.75 Co0.1 Mn0.1) O2'
_space_group_IT_number          166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M 'R -3 m :H'
_cell_angle_alpha             90
_cell_angle_beta                90
_cell_angle_gamma             120
_cell_formula_units_Z          3
_cell_length_a                2.8645
_cell_length_b                2.8645
_cell_length_c                14.161
_cell_volume                   100.629
_citation_journal_id_ASTM       JPSODZ
_cod_data_source_file          Arai_JPSODZ_2000_1638.cif
_cod_data_source_block          Co0.1Li1.0Mn0.1Ni0.8O2
_cod_original_cell_volume       100.6288
_cod_database_code             1520789
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
Li2 Li+1 0 0 0 0.05 0.0
Ni1 Ni+3 0 0 0.5 0.05 0.0
Mn1 Mn+3 0 0 0 0.1 0.0
Co1 Co+3 0 0 0 0.1 0.0
Li1 Li+1 0 0 0.5 0.95 0.0
O1 O-2 0 0 0.259 1 0.0
Ni2 Ni+3 0 0 0 0.75 0.0

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