#------------------------------------------------------------------------------ #$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $ #$Revision: 176729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/40/1514019.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_1514019 _publ_author_name 'Idemoto, Y. Horiko, K. Ui, K. Koura, N.' _publ_section_title ; Thermodynamic stability and crystal structure dependence of Li content for Lix Mn2-y My O4 (M = Mg, Al, Cr, Mn) as a cathode active material for Li secondary battery ; _journal_page_first 680 _journal_page_last 687 _journal_volume 72 _journal_year 2004 _chemical_formula_structural 'Li0.511 (Mn2 O4)' _chemical_formula_sum 'Li0.511 Mn2 O4' _chemical_name_systematic ; (7)lithium Manganese Oxide (0.51/2/4) ; _space_group_IT_number 227 _symmetry_Int_Tables_number 227 _symmetry_space_group_name_Hall 'F 4d 2 3 -1d' _symmetry_space_group_name_H-M 'F d -3 m :1' _audit_creation_date 2006/10/01 _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 8 _cell_length_a 8.157(9) _cell_length_b 8.157(9) _cell_length_c 8.157(9) _cell_volume 542.7(10) _citation_journal_id_ASTM 'primary Electrochemistry (Tokyo) 2004 72 10 680 687 EECTFA' _cod_data_source_file 'data_LiMn2O4melanie151828.cif' _cod_data_source_block /var/www/cod/tmp/uploads/1395833328.12-D290F29E9218B844.cif _cod_original_cell_volume 542.74 _cod_original_sg_symbol_H-M 'F d -3 m S' _cod_database_code 1514019 loop_ _journal_name_full 'Electrochemistry (Tokyo)' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'z+1/4, y+1/4, -x+1/4' 2 'y+1/4, x+1/4, -z+1/4' 3 'x+1/4, z+1/4, -y+1/4' 4 'z+1/4, x+1/4, -y+1/4' 5 'y+1/4, z+1/4, -x+1/4' 6 'x+1/4, y+1/4, -z+1/4' 7 'z+1/4, -y+1/4, x+1/4' 8 'y+1/4, -x+1/4, z+1/4' 9 'x+1/4, -z+1/4, y+1/4' 10 'z+1/4, -x+1/4, y+1/4' 11 'y+1/4, -z+1/4, x+1/4' 12 'x+1/4, -y+1/4, z+1/4' 13 '-z+1/4, y+1/4, x+1/4' 14 '-y+1/4, x+1/4, z+1/4' 15 '-x+1/4, z+1/4, y+1/4' 16 '-z+1/4, x+1/4, y+1/4' 17 '-y+1/4, z+1/4, x+1/4' 18 '-x+1/4, y+1/4, z+1/4' 19 '-z+1/4, -y+1/4, -x+1/4' 20 '-y+1/4, -x+1/4, -z+1/4' 21 '-x+1/4, -z+1/4, -y+1/4' 22 '-z+1/4, -x+1/4, -y+1/4' 23 '-y+1/4, -z+1/4, -x+1/4' 24 '-x+1/4, -y+1/4, -z+1/4' 25 '-z, -y, x' 26 '-y, -x, z' 27 '-x, -z, y' 28 '-z, -x, y' 29 '-y, -z, x' 30 '-x, -y, z' 31 '-z, y, -x' 32 '-y, x, -z' 33 '-x, z, -y' 34 '-z, x, -y' 35 '-y, z, -x' 36 '-x, y, -z' 37 'z, -y, -x' 38 'y, -x, -z' 39 'x, -z, -y' 40 'z, -x, -y' 41 'y, -z, -x' 42 'x, -y, -z' 43 'z, y, x' 44 'y, x, z' 45 'x, z, y' 46 'z, x, y' 47 'y, z, x' 48 'x, y, z' 49 'z+1/4, y+3/4, -x+3/4' 50 'z+3/4, y+1/4, -x+3/4' 51 'z+3/4, y+3/4, -x+1/4' 52 'y+1/4, x+3/4, -z+3/4' 53 'y+3/4, x+1/4, -z+3/4' 54 'y+3/4, x+3/4, -z+1/4' 55 'x+1/4, z+3/4, -y+3/4' 56 'x+3/4, z+1/4, -y+3/4' 57 'x+3/4, z+3/4, -y+1/4' 58 'z+1/4, x+3/4, -y+3/4' 59 'z+3/4, x+1/4, -y+3/4' 60 'z+3/4, x+3/4, -y+1/4' 61 'y+1/4, z+3/4, -x+3/4' 62 'y+3/4, z+1/4, -x+3/4' 63 'y+3/4, z+3/4, -x+1/4' 64 'x+1/4, y+3/4, -z+3/4' 65 'x+3/4, y+1/4, -z+3/4' 66 'x+3/4, y+3/4, -z+1/4' 67 'z+1/4, -y+3/4, x+3/4' 68 'z+3/4, -y+1/4, x+3/4' 69 'z+3/4, -y+3/4, x+1/4' 70 'y+1/4, -x+3/4, z+3/4' 71 'y+3/4, -x+1/4, z+3/4' 72 'y+3/4, -x+3/4, z+1/4' 73 'x+1/4, -z+3/4, y+3/4' 74 'x+3/4, -z+1/4, y+3/4' 75 'x+3/4, -z+3/4, y+1/4' 76 'z+1/4, -x+3/4, y+3/4' 77 'z+3/4, -x+1/4, y+3/4' 78 'z+3/4, -x+3/4, y+1/4' 79 'y+1/4, -z+3/4, x+3/4' 80 'y+3/4, -z+1/4, x+3/4' 81 'y+3/4, -z+3/4, x+1/4' 82 'x+1/4, -y+3/4, z+3/4' 83 'x+3/4, -y+1/4, z+3/4' 84 'x+3/4, -y+3/4, z+1/4' 85 '-z+1/4, y+3/4, x+3/4' 86 '-z+3/4, y+1/4, x+3/4' 87 '-z+3/4, y+3/4, x+1/4' 88 '-y+1/4, x+3/4, z+3/4' 89 '-y+3/4, x+1/4, z+3/4' 90 '-y+3/4, x+3/4, z+1/4' 91 '-x+1/4, z+3/4, y+3/4' 92 '-x+3/4, z+1/4, y+3/4' 93 '-x+3/4, z+3/4, y+1/4' 94 '-z+1/4, x+3/4, y+3/4' 95 '-z+3/4, x+1/4, y+3/4' 96 '-z+3/4, x+3/4, y+1/4' 97 '-y+1/4, z+3/4, x+3/4' 98 '-y+3/4, z+1/4, x+3/4' 99 '-y+3/4, z+3/4, x+1/4' 100 '-x+1/4, y+3/4, z+3/4' 101 '-x+3/4, y+1/4, z+3/4' 102 '-x+3/4, y+3/4, z+1/4' 103 '-z+1/4, -y+3/4, -x+3/4' 104 '-z+3/4, -y+1/4, -x+3/4' 105 '-z+3/4, -y+3/4, -x+1/4' 106 '-y+1/4, -x+3/4, -z+3/4' 107 '-y+3/4, -x+1/4, -z+3/4' 108 '-y+3/4, -x+3/4, -z+1/4' 109 '-x+1/4, -z+3/4, -y+3/4' 110 '-x+3/4, -z+1/4, -y+3/4' 111 '-x+3/4, -z+3/4, -y+1/4' 112 '-z+1/4, -x+3/4, -y+3/4' 113 '-z+3/4, -x+1/4, -y+3/4' 114 '-z+3/4, -x+3/4, -y+1/4' 115 '-y+1/4, -z+3/4, -x+3/4' 116 '-y+3/4, -z+1/4, -x+3/4' 117 '-y+3/4, -z+3/4, -x+1/4' 118 '-x+1/4, -y+3/4, -z+3/4' 119 '-x+3/4, -y+1/4, -z+3/4' 120 '-x+3/4, -y+3/4, -z+1/4' 121 '-z, -y+1/2, x+1/2' 122 '-z+1/2, -y, x+1/2' 123 '-z+1/2, -y+1/2, x' 124 '-y, -x+1/2, z+1/2' 125 '-y+1/2, -x, z+1/2' 126 '-y+1/2, -x+1/2, z' 127 '-x, -z+1/2, y+1/2' 128 '-x+1/2, -z, y+1/2' 129 '-x+1/2, -z+1/2, y' 130 '-z, -x+1/2, y+1/2' 131 '-z+1/2, -x, y+1/2' 132 '-z+1/2, -x+1/2, y' 133 '-y, -z+1/2, x+1/2' 134 '-y+1/2, -z, x+1/2' 135 '-y+1/2, -z+1/2, x' 136 '-x, -y+1/2, z+1/2' 137 '-x+1/2, -y, z+1/2' 138 '-x+1/2, -y+1/2, z' 139 '-z, y+1/2, -x+1/2' 140 '-z+1/2, y, -x+1/2' 141 '-z+1/2, y+1/2, -x' 142 '-y, x+1/2, -z+1/2' 143 '-y+1/2, x, -z+1/2' 144 '-y+1/2, x+1/2, -z' 145 '-x, z+1/2, -y+1/2' 146 '-x+1/2, z, -y+1/2' 147 '-x+1/2, z+1/2, -y' 148 '-z, x+1/2, -y+1/2' 149 '-z+1/2, x, -y+1/2' 150 '-z+1/2, x+1/2, -y' 151 '-y, z+1/2, -x+1/2' 152 '-y+1/2, z, -x+1/2' 153 '-y+1/2, z+1/2, -x' 154 '-x, y+1/2, -z+1/2' 155 '-x+1/2, y, -z+1/2' 156 '-x+1/2, y+1/2, -z' 157 'z, -y+1/2, -x+1/2' 158 'z+1/2, -y, -x+1/2' 159 'z+1/2, -y+1/2, -x' 160 'y, -x+1/2, -z+1/2' 161 'y+1/2, -x, -z+1/2' 162 'y+1/2, -x+1/2, -z' 163 'x, -z+1/2, -y+1/2' 164 'x+1/2, -z, -y+1/2' 165 'x+1/2, -z+1/2, -y' 166 'z, -x+1/2, -y+1/2' 167 'z+1/2, -x, -y+1/2' 168 'z+1/2, -x+1/2, -y' 169 'y, -z+1/2, -x+1/2' 170 'y+1/2, -z, -x+1/2' 171 'y+1/2, -z+1/2, -x' 172 'x, -y+1/2, -z+1/2' 173 'x+1/2, -y, -z+1/2' 174 'x+1/2, -y+1/2, -z' 175 'z, y+1/2, x+1/2' 176 'z+1/2, y, x+1/2' 177 'z+1/2, y+1/2, x' 178 'y, x+1/2, z+1/2' 179 'y+1/2, x, z+1/2' 180 'y+1/2, x+1/2, z' 181 'x, z+1/2, y+1/2' 182 'x+1/2, z, y+1/2' 183 'x+1/2, z+1/2, y' 184 'z, x+1/2, y+1/2' 185 'z+1/2, x, y+1/2' 186 'z+1/2, x+1/2, y' 187 'y, z+1/2, x+1/2' 188 'y+1/2, z, x+1/2' 189 'y+1/2, z+1/2, x' 190 'x, y+1/2, z+1/2' 191 'x+1/2, y, z+1/2' 192 '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 0 0 0.511 0 0 Mn1 Mn3.74+ 16 d 0.625 0.625 0.625 1. 0 0 O1 O2- 32 e 0.3864(1) 0.3864(1) 0.3864(1) 1. 0 0 loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1 Mn3.74+ 3.74 O2- -2