#------------------------------------------------------------------------------ #$Date: 2014-03-28 18:38:53 +0200 (Fri, 28 Mar 2014) $ #$Revision: 108199 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/41/1514111.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_1514111 _publ_author_name 'Jay, A.H. Andrews, K.W.' _publ_section_title ; Note on oxide systems pertaining to steel - making furnace slags: Fe O - Mn O, Fe O - Mg O, Ca O - Mn O, Mg O - Mn O ; _journal_page_first 15 _journal_page_last 18 _journal_volume 152 _journal_year 1945 _chemical_formula_structural 'Mn O' _chemical_formula_sum 'Mn O' _chemical_name_systematic ; Manganese Oxide - In Contact With Iron ; _space_group_IT_number 225 _symmetry_Int_Tables_number 225 _symmetry_space_group_name_Hall '-F 4 2 3' _symmetry_space_group_name_H-M 'F m -3 m' _audit_creation_date 1987/03/16 _audit_update_record 2008/08/01 _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 4.444 _cell_length_b 4.444 _cell_length_c 4.444 _cell_volume 87.765 _citation_journal_id_ASTM 'primary Journal of the Iron and Steel Institute (London) 1945 152 15 18 JISIAX 2 Golden Book of Phase Transitions, Wroclaw 2002 1 1 123 GBOPT5' _[local]_cod_data_source_file 'data_MnOmelanie060691.cif' _[local]_cod_data_source_block /var/www/cod/tmp/uploads/1396024689.05-D290F29E9218B844.cif _[local]_cod_chemical_formula_sum_orig 'Mn1 O1' _cod_original_cell_volume 87.77 _cod_database_code 1514111 loop_ _journal_name_full 'Journal of the Iron and Steel Institute (London)' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'z, y, -x' 2 'y, x, -z' 3 'x, z, -y' 4 'z, x, -y' 5 'y, z, -x' 6 'x, y, -z' 7 'z, -y, x' 8 'y, -x, z' 9 'x, -z, y' 10 'z, -x, y' 11 'y, -z, x' 12 'x, -y, z' 13 '-z, y, x' 14 '-y, x, z' 15 '-x, z, y' 16 '-z, x, y' 17 '-y, z, x' 18 '-x, y, z' 19 '-z, -y, -x' 20 '-y, -x, -z' 21 '-x, -z, -y' 22 '-z, -x, -y' 23 '-y, -z, -x' 24 '-x, -y, -z' 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, y+1/2, -x+1/2' 50 'z+1/2, y, -x+1/2' 51 'z+1/2, y+1/2, -x' 52 'y, x+1/2, -z+1/2' 53 'y+1/2, x, -z+1/2' 54 'y+1/2, x+1/2, -z' 55 'x, z+1/2, -y+1/2' 56 'x+1/2, z, -y+1/2' 57 'x+1/2, z+1/2, -y' 58 'z, x+1/2, -y+1/2' 59 'z+1/2, x, -y+1/2' 60 'z+1/2, x+1/2, -y' 61 'y, z+1/2, -x+1/2' 62 'y+1/2, z, -x+1/2' 63 'y+1/2, z+1/2, -x' 64 'x, y+1/2, -z+1/2' 65 'x+1/2, y, -z+1/2' 66 'x+1/2, y+1/2, -z' 67 'z, -y+1/2, x+1/2' 68 'z+1/2, -y, x+1/2' 69 'z+1/2, -y+1/2, x' 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, -z+1/2, y+1/2' 74 'x+1/2, -z, y+1/2' 75 'x+1/2, -z+1/2, y' 76 'z, -x+1/2, y+1/2' 77 'z+1/2, -x, y+1/2' 78 'z+1/2, -x+1/2, y' 79 'y, -z+1/2, x+1/2' 80 'y+1/2, -z, x+1/2' 81 'y+1/2, -z+1/2, x' 82 'x, -y+1/2, z+1/2' 83 'x+1/2, -y, z+1/2' 84 'x+1/2, -y+1/2, z' 85 '-z, y+1/2, x+1/2' 86 '-z+1/2, y, x+1/2' 87 '-z+1/2, y+1/2, x' 88 '-y, x+1/2, z+1/2' 89 '-y+1/2, x, z+1/2' 90 '-y+1/2, x+1/2, z' 91 '-x, z+1/2, y+1/2' 92 '-x+1/2, z, y+1/2' 93 '-x+1/2, z+1/2, y' 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, z+1/2, x+1/2' 98 '-y+1/2, z, x+1/2' 99 '-y+1/2, z+1/2, x' 100 '-x, y+1/2, z+1/2' 101 '-x+1/2, y, z+1/2' 102 '-x+1/2, y+1/2, z' 103 '-z, -y+1/2, -x+1/2' 104 '-z+1/2, -y, -x+1/2' 105 '-z+1/2, -y+1/2, -x' 106 '-y, -x+1/2, -z+1/2' 107 '-y+1/2, -x, -z+1/2' 108 '-y+1/2, -x+1/2, -z' 109 '-x, -z+1/2, -y+1/2' 110 '-x+1/2, -z, -y+1/2' 111 '-x+1/2, -z+1/2, -y' 112 '-z, -x+1/2, -y+1/2' 113 '-z+1/2, -x, -y+1/2' 114 '-z+1/2, -x+1/2, -y' 115 '-y, -z+1/2, -x+1/2' 116 '-y+1/2, -z, -x+1/2' 117 '-y+1/2, -z+1/2, -x' 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+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 Mn1 Mn2+ 4 a 0 0 0 1. 0 O1 O2- 4 b 0.5 0.5 0.5 1. 0 loop_ _atom_type_symbol _atom_type_oxidation_number Mn2+ 2 O2- -2