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lyang27金虫 (正式写手)
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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
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NMC 111 or 622 or 811. 谢谢了! |
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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 |
2楼2023-03-24 23:56:32
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