#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/40/1514017.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_1514017 _publ_author_name 'Strobel, P. Rousse, G. Ibarra-Palos, A. Masquelier, C.' _publ_section_title ; Disproportionation of stoichiometric Li Mn2 O4 on annealing in oxygen ; _journal_page_first 1 _journal_page_last 5 _journal_volume 177 _journal_year 2004 _chemical_formula_structural 'Li Mn1.96 O4' _chemical_formula_sum 'Li Mn1.96 O4' _chemical_name_systematic 'Lithium Manganese Oxide (1/1.96/4)' _space_group_IT_number 227 _symmetry_Int_Tables_number 227 _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _audit_creation_date 2005/04/01 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 8.209(1) _cell_length_b 8.209(1) _cell_length_c 8.209(1) _cell_volume 553.19(12) _citation_journal_id_ASTM 'primary Journal of Solid State Chemistry 2004 177 1 5 JSSCBI' _refine_ls_R_factor_all 0.0225 _[local]_cod_data_source_file 'data_LiMn2O4melanie099368.cif' _[local]_cod_data_source_block /var/www/cod/tmp/uploads/1395833171.48-D290F29E9218B844.cif _[local]_cod_cif_authors_sg_H-M 'F d -3 m Z' _[local]_cod_chemical_formula_sum_orig 'Li1 Mn1.96 O4' _cod_original_cell_volume 553.19 _cod_database_code 1514017 loop_ _journal_name_full 'Journal of Solid State Chemistry' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-z, y+3/4, x+3/4' 2 'z+3/4, -y, x+3/4' 3 'z+3/4, y+3/4, -x' 4 '-z, -y, -x' 5 'y+3/4, x+3/4, -z' 6 '-y, x+3/4, z+3/4' 7 'y+3/4, -x, z+3/4' 8 '-y, -x, -z' 9 'x+3/4, -z, y+3/4' 10 'x+3/4, z+3/4, -y' 11 '-x, z+3/4, y+3/4' 12 '-x, -z, -y' 13 '-z, x+3/4, y+3/4' 14 'z+3/4, x+3/4, -y' 15 'z+3/4, -x, y+3/4' 16 '-z, -x, -y' 17 'y+3/4, -z, x+3/4' 18 '-y, z+3/4, x+3/4' 19 'y+3/4, z+3/4, -x' 20 '-y, -z, -x' 21 'x+3/4, y+3/4, -z' 22 'x+3/4, -y, z+3/4' 23 '-x, y+3/4, z+3/4' 24 '-x, -y, -z' 25 'z, -y+1/4, -x+1/4' 26 '-z+1/4, y, -x+1/4' 27 '-z+1/4, -y+1/4, x' 28 'z, y, x' 29 '-y+1/4, -x+1/4, z' 30 'y, -x+1/4, -z+1/4' 31 '-y+1/4, x, -z+1/4' 32 'y, x, z' 33 '-x+1/4, z, -y+1/4' 34 '-x+1/4, -z+1/4, y' 35 'x, -z+1/4, -y+1/4' 36 'x, z, y' 37 'z, -x+1/4, -y+1/4' 38 '-z+1/4, -x+1/4, y' 39 '-z+1/4, x, -y+1/4' 40 'z, x, y' 41 '-y+1/4, z, -x+1/4' 42 'y, -z+1/4, -x+1/4' 43 '-y+1/4, -z+1/4, x' 44 'y, z, x' 45 '-x+1/4, -y+1/4, z' 46 '-x+1/4, y, -z+1/4' 47 'x, -y+1/4, -z+1/4' 48 'x, y, z' 49 '-z, y+1/4, x+1/4' 50 '-z+1/2, y+3/4, x+1/4' 51 '-z+1/2, y+1/4, x+3/4' 52 'z+3/4, -y+1/2, x+1/4' 53 'z+1/4, -y, x+1/4' 54 'z+1/4, -y+1/2, x+3/4' 55 'z+3/4, y+1/4, -x+1/2' 56 'z+1/4, y+3/4, -x+1/2' 57 'z+1/4, y+1/4, -x' 58 '-z, -y+1/2, -x+1/2' 59 '-z+1/2, -y, -x+1/2' 60 '-z+1/2, -y+1/2, -x' 61 'y+3/4, x+1/4, -z+1/2' 62 'y+1/4, x+3/4, -z+1/2' 63 'y+1/4, x+1/4, -z' 64 '-y, x+1/4, z+1/4' 65 '-y+1/2, x+3/4, z+1/4' 66 '-y+1/2, x+1/4, z+3/4' 67 'y+3/4, -x+1/2, z+1/4' 68 'y+1/4, -x, z+1/4' 69 'y+1/4, -x+1/2, z+3/4' 70 '-y, -x+1/2, -z+1/2' 71 '-y+1/2, -x, -z+1/2' 72 '-y+1/2, -x+1/2, -z' 73 'x+3/4, -z+1/2, y+1/4' 74 'x+1/4, -z, y+1/4' 75 'x+1/4, -z+1/2, y+3/4' 76 'x+3/4, z+1/4, -y+1/2' 77 'x+1/4, z+3/4, -y+1/2' 78 'x+1/4, z+1/4, -y' 79 '-x, z+1/4, y+1/4' 80 '-x+1/2, z+3/4, y+1/4' 81 '-x+1/2, z+1/4, y+3/4' 82 '-x, -z+1/2, -y+1/2' 83 '-x+1/2, -z, -y+1/2' 84 '-x+1/2, -z+1/2, -y' 85 '-z, x+1/4, y+1/4' 86 '-z+1/2, x+3/4, y+1/4' 87 '-z+1/2, x+1/4, y+3/4' 88 'z+3/4, x+1/4, -y+1/2' 89 'z+1/4, x+3/4, -y+1/2' 90 'z+1/4, x+1/4, -y' 91 'z+3/4, -x+1/2, y+1/4' 92 'z+1/4, -x, y+1/4' 93 'z+1/4, -x+1/2, y+3/4' 94 '-z, -x+1/2, -y+1/2' 95 '-z+1/2, -x, -y+1/2' 96 '-z+1/2, -x+1/2, -y' 97 'y+3/4, -z+1/2, x+1/4' 98 'y+1/4, -z, x+1/4' 99 'y+1/4, -z+1/2, x+3/4' 100 '-y, z+1/4, x+1/4' 101 '-y+1/2, z+3/4, x+1/4' 102 '-y+1/2, z+1/4, x+3/4' 103 'y+3/4, z+1/4, -x+1/2' 104 'y+1/4, z+3/4, -x+1/2' 105 'y+1/4, z+1/4, -x' 106 '-y, -z+1/2, -x+1/2' 107 '-y+1/2, -z, -x+1/2' 108 '-y+1/2, -z+1/2, -x' 109 'x+3/4, y+1/4, -z+1/2' 110 'x+1/4, y+3/4, -z+1/2' 111 'x+1/4, y+1/4, -z' 112 'x+3/4, -y+1/2, z+1/4' 113 'x+1/4, -y, z+1/4' 114 'x+1/4, -y+1/2, z+3/4' 115 '-x, y+1/4, z+1/4' 116 '-x+1/2, y+3/4, z+1/4' 117 '-x+1/2, y+1/4, z+3/4' 118 '-x, -y+1/2, -z+1/2' 119 '-x+1/2, -y, -z+1/2' 120 '-x+1/2, -y+1/2, -z' 121 'z, -y+3/4, -x+3/4' 122 'z+1/2, -y+1/4, -x+3/4' 123 'z+1/2, -y+3/4, -x+1/4' 124 '-z+1/4, y+1/2, -x+3/4' 125 '-z+3/4, y, -x+3/4' 126 '-z+3/4, y+1/2, -x+1/4' 127 '-z+1/4, -y+3/4, x+1/2' 128 '-z+3/4, -y+1/4, x+1/2' 129 '-z+3/4, -y+3/4, x' 130 'z, y+1/2, x+1/2' 131 'z+1/2, y, x+1/2' 132 'z+1/2, y+1/2, x' 133 '-y+1/4, -x+3/4, z+1/2' 134 '-y+3/4, -x+1/4, z+1/2' 135 '-y+3/4, -x+3/4, z' 136 'y, -x+3/4, -z+3/4' 137 'y+1/2, -x+1/4, -z+3/4' 138 'y+1/2, -x+3/4, -z+1/4' 139 '-y+1/4, x+1/2, -z+3/4' 140 '-y+3/4, x, -z+3/4' 141 '-y+3/4, x+1/2, -z+1/4' 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+1/4, z+1/2, -y+3/4' 146 '-x+3/4, z, -y+3/4' 147 '-x+3/4, z+1/2, -y+1/4' 148 '-x+1/4, -z+3/4, y+1/2' 149 '-x+3/4, -z+1/4, y+1/2' 150 '-x+3/4, -z+3/4, y' 151 'x, -z+3/4, -y+3/4' 152 'x+1/2, -z+1/4, -y+3/4' 153 'x+1/2, -z+3/4, -y+1/4' 154 'x, z+1/2, y+1/2' 155 'x+1/2, z, y+1/2' 156 'x+1/2, z+1/2, y' 157 'z, -x+3/4, -y+3/4' 158 'z+1/2, -x+1/4, -y+3/4' 159 'z+1/2, -x+3/4, -y+1/4' 160 '-z+1/4, -x+3/4, y+1/2' 161 '-z+3/4, -x+1/4, y+1/2' 162 '-z+3/4, -x+3/4, y' 163 '-z+1/4, x+1/2, -y+3/4' 164 '-z+3/4, x, -y+3/4' 165 '-z+3/4, x+1/2, -y+1/4' 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+1/4, z+1/2, -x+3/4' 170 '-y+3/4, z, -x+3/4' 171 '-y+3/4, z+1/2, -x+1/4' 172 'y, -z+3/4, -x+3/4' 173 'y+1/2, -z+1/4, -x+3/4' 174 'y+1/2, -z+3/4, -x+1/4' 175 '-y+1/4, -z+3/4, x+1/2' 176 '-y+3/4, -z+1/4, x+1/2' 177 '-y+3/4, -z+3/4, x' 178 'y, z+1/2, x+1/2' 179 'y+1/2, z, x+1/2' 180 'y+1/2, z+1/2, x' 181 '-x+1/4, -y+3/4, z+1/2' 182 '-x+3/4, -y+1/4, z+1/2' 183 '-x+3/4, -y+3/4, z' 184 '-x+1/4, y+1/2, -z+3/4' 185 '-x+3/4, y, -z+3/4' 186 '-x+3/4, y+1/2, -z+1/4' 187 'x, -y+3/4, -z+3/4' 188 'x+1/2, -y+1/4, -z+3/4' 189 'x+1/2, -y+3/4, -z+1/4' 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 0.125 0.125 0.125 1. 0 1.18(14) Mn1 Mn3.571+ 16 d 0.5 0.5 0.5 0.98(1) 0 0.78(6) O1 O2- 32 e 0.2628(4) 0.2628(4) 0.2628(4) 1. 0 1.51(3) loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1 Mn3.571+ 3.571 O2- -2 _journal_paper_doi 10.1016/S0022-4596(03)00189-0