#------------------------------------------------------------------------------ #$Date: 2015-03-27 12:39:11 +0200 (Fri, 27 Mar 2015) $ #$Revision: 134450 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/08/4030880.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_4030880 loop_ _publ_author_name 'Chtoun, E.' 'Hanebali, N.' 'Garnier, P.' 'Kiat, J. M.' _publ_section_title ; X-rays and neutrons Rietveld analysis of the solid solutions (1-x)A2Ti2O(7-x)MgTiO3 (A = Y or Eu) ; _journal_name_full 'European Journal of Solid State and Inorganic Chemistry' _journal_page_first 553 _journal_page_last 561 _journal_volume 34 _journal_year 1997 _chemical_formula_sum 'Mg0.374 O6.813 Ti2 Y1.626' _chemical_formula_weight 358.42 _space_group_IT_number 227 _symmetry_cell_setting cubic _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' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 10.0932(18) _cell_length_b 10.0932(18) _cell_length_c 10.0932(18) _cell_volume 1028.2(3) _diffrn_ambient_temperature 293 _diffrn_radiation_probe neutron _diffrn_radiation_wavelength 1.2258 _exptl_crystal_density_diffrn 4.631 _pd_proc_ls_prof_R_factor 0.0613 _pd_proc_ls_prof_wR_expected 0.0780 _pd_proc_ls_prof_wR_factor 0.0938 _refine_ls_R_I_factor 0.0320 _[local]_cod_data_source_file EJSSIC-1997-34-553-561-3.cif _[local]_cod_data_source_block NEUTRON _[local]_cod_cif_authors_sg_H-M 'F d -3 m' _[local]_cod_chemical_formula_sum_orig 'Mg.374 O6.813 Ti2 Y1.626' _cod_depositor_comments ; Rietveld refinements, XND software ; _cod_original_cell_volume 1028.2(6) _cod_database_code 4030880 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,1/4+x,1/4+z 3 3/4-x,1/4-y,1/2+z 4 3/4+y,-x,3/4+z 5 x,1/4-y,1/4-z 6 3/4+y,1/4+x,1/2-z 7 3/4-x,y,3/4-z 8 -y,-x,-z 9 z,x,y 10 -x,1/4+z,1/4+y 11 3/4-z,1/4-x,1/2+y 12 3/4+x,-z,3/4+y 13 z,1/4-x,1/4-y 14 3/4+x,1/4+z,1/2-y 15 3/4-z,x,3/4-y 16 -x,-z,-y 17 y,z,x 18 -z,-y,-x 19 1/2-z,3/4+y,1/4+x 20 3/4+z,3/4+y,-x 21 1/4+z,-y,1/4+x 22 y,1/4-z,1/4-x 23 1/4-y,3/4-z,1/2+x 24 1/4-y,z,1/4-x 25 -x,-y,-z 26 y,3/4-x,3/4-z 27 1/4+x,3/4+y,1/2-z 28 1/4-y,x,1/4-z 29 -x,3/4+y,3/4+z 30 1/4-y,3/4-x,1/2+z 31 1/4+x,-y,1/4+z 32 y,x,z 33 -z,-x,-y 34 x,3/4-z,3/4-y 35 1/4+z,3/4+x,1/2-y 36 1/4-x,z,1/4-y 37 -z,3/4+x,3/4+y 38 1/4-x,3/4-z,1/2+y 39 1/4+z,-x,1/4+y 40 x,z,y 41 -y,-z,-x 42 z,y,x 43 1/2+z,1/4-y,3/4-x 44 1/4-z,1/4-y,x 45 3/4-z,y,3/4-x 46 -y,3/4+z,3/4+x 47 3/4+y,1/4+z,1/2-x 48 3/4+y,-z,3/4+x 49 x,1/2+y,1/2+z 50 -y,3/4+x,3/4+z 51 3/4-x,3/4-y,z 52 3/4+y,1/2-x,1/4+z 53 x,3/4-y,3/4-z 54 3/4+y,3/4+x,-z 55 3/4-x,1/2+y,1/4-z 56 -y,1/2-x,1/2-z 57 z,1/2+x,1/2+y 58 -x,3/4+z,3/4+y 59 3/4-z,3/4-x,y 60 3/4+x,1/2-z,1/4+y 61 z,3/4-x,3/4-y 62 3/4+x,3/4+z,-y 63 3/4-z,1/2+x,1/4-y 64 -x,1/2-z,1/2-y 65 y,1/2+z,1/2+x 66 -z,1/2-y,1/2-x 67 1/2-z,1/4+y,3/4+x 68 3/4+z,1/4+y,1/2-x 69 1/4+z,1/2-y,3/4+x 70 y,3/4-z,3/4-x 71 1/4-y,1/4-z,x 72 1/4-y,1/2+z,3/4-x 73 -x,1/2-y,1/2-z 74 y,1/4-x,1/4-z 75 1/4+x,1/4+y,-z 76 1/4-y,1/2+x,3/4-z 77 -x,1/4+y,1/4+z 78 1/4-y,1/4-x,z 79 1/4+x,1/2-y,3/4+z 80 y,1/2+x,1/2+z 81 -z,1/2-x,1/2-y 82 x,1/4-z,1/4-y 83 1/4+z,1/4+x,-y 84 1/4-x,1/2+z,3/4-y 85 -z,1/4+x,1/4+y 86 1/4-x,1/4-z,y 87 1/4+z,1/2-x,3/4+y 88 x,1/2+z,1/2+y 89 -y,1/2-z,1/2-x 90 z,1/2+y,1/2+x 91 1/2+z,3/4-y,1/4-x 92 1/4-z,3/4-y,1/2+x 93 3/4-z,1/2+y,1/4-x 94 -y,1/4+z,1/4+x 95 3/4+y,3/4+z,-x 96 3/4+y,1/2-z,1/4+x 97 1/2+x,y,1/2+z 98 1/2-y,1/4+x,3/4+z 99 1/4-x,1/4-y,z 100 1/4+y,-x,1/4+z 101 1/2+x,1/4-y,3/4-z 102 1/4+y,1/4+x,-z 103 1/4-x,y,1/4-z 104 1/2-y,-x,1/2-z 105 1/2+z,x,1/2+y 106 1/2-x,1/4+z,3/4+y 107 1/4-z,1/4-x,y 108 1/4+x,-z,1/4+y 109 1/2+z,1/4-x,3/4-y 110 1/4+x,1/4+z,-y 111 1/4-z,x,1/4-y 112 1/2-x,-z,1/2-y 113 1/2+y,z,1/2+x 114 1/2-z,-y,1/2-x 115 -z,3/4+y,3/4+x 116 1/4+z,3/4+y,1/2-x 117 3/4+z,-y,3/4+x 118 1/2+y,1/4-z,3/4-x 119 3/4-y,3/4-z,x 120 3/4-y,z,3/4-x 121 1/2-x,-y,1/2-z 122 1/2+y,3/4-x,1/4-z 123 3/4+x,3/4+y,-z 124 3/4-y,x,3/4-z 125 1/2-x,3/4+y,1/4+z 126 3/4-y,3/4-x,z 127 3/4+x,-y,3/4+z 128 1/2+y,x,1/2+z 129 1/2-z,-x,1/2-y 130 1/2+x,3/4-z,1/4-y 131 3/4+z,3/4+x,-y 132 3/4-x,z,3/4-y 133 1/2-z,3/4+x,1/4+y 134 3/4-x,3/4-z,y 135 3/4+z,-x,3/4+y 136 1/2+x,z,1/2+y 137 1/2-y,-z,1/2-x 138 1/2+z,y,1/2+x 139 z,1/4-y,1/4-x 140 3/4-z,1/4-y,1/2+x 141 1/4-z,y,1/4-x 142 1/2-y,3/4+z,1/4+x 143 1/4+y,1/4+z,-x 144 1/4+y,-z,1/4+x 145 1/2+x,1/2+y,z 146 1/2-y,3/4+x,1/4+z 147 1/4-x,3/4-y,1/2+z 148 1/4+y,1/2-x,3/4+z 149 1/2+x,3/4-y,1/4-z 150 1/4+y,3/4+x,1/2-z 151 1/4-x,1/2+y,3/4-z 152 1/2-y,1/2-x,-z 153 1/2+z,1/2+x,y 154 1/2-x,3/4+z,1/4+y 155 1/4-z,3/4-x,1/2+y 156 1/4+x,1/2-z,3/4+y 157 1/2+z,3/4-x,1/4-y 158 1/4+x,3/4+z,1/2-y 159 1/4-z,1/2+x,3/4-y 160 1/2-x,1/2-z,-y 161 1/2+y,1/2+z,x 162 1/2-z,1/2-y,-x 163 -z,1/4+y,1/4+x 164 1/4+z,1/4+y,-x 165 3/4+z,1/2-y,1/4+x 166 1/2+y,3/4-z,1/4-x 167 3/4-y,1/4-z,1/2+x 168 3/4-y,1/2+z,1/4-x 169 1/2-x,1/2-y,-z 170 1/2+y,1/4-x,3/4-z 171 3/4+x,1/4+y,1/2-z 172 3/4-y,1/2+x,1/4-z 173 1/2-x,1/4+y,3/4+z 174 3/4-y,1/4-x,1/2+z 175 3/4+x,1/2-y,1/4+z 176 1/2+y,1/2+x,z 177 1/2-z,1/2-x,-y 178 1/2+x,1/4-z,3/4-y 179 3/4+z,1/4+x,1/2-y 180 3/4-x,1/2+z,1/4-y 181 1/2-z,1/4+x,3/4+y 182 3/4-x,1/4-z,1/2+y 183 3/4+z,1/2-x,1/4+y 184 1/2+x,1/2+z,y 185 1/2-y,1/2-z,-x 186 1/2+z,1/2+y,x 187 z,3/4-y,3/4-x 188 3/4-z,3/4-y,x 189 1/4-z,1/2+y,3/4-x 190 1/2-y,1/4+z,3/4+x 191 1/4+y,3/4+z,1/2-x 192 1/4+y,1/2-z,3/4+x loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy Y Y 0.5 0.5 0.5 0.79(2) 0.813(8) Mg Mg 0.5 0.5 0.5 0.79(2) 0.187(8) Ti Ti 0 0 0 0.27(4) 1 O1 O 0.3289(1) 0.125 0.125 0.64(2) 0.9688(13) O2 O 0.375 0.375 0.375 0.76(4) 1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Ti O1 83.72(3) 12_454 . 13_555 yes O1 Ti O1 83.72(3) 12_454 . 22_555 yes O1 Ti O1 180.00 12_454 . 36_555 yes O1 Ti O1 96.28(3) 12_454 . 37_544 yes O1 Ti O1 96.28(3) 12_454 . 46_544 yes O1 Ti O1 96.28(3) 13_555 . 22_555 yes O1 Ti O1 96.28(3) 13_555 . 36_555 yes O1 Ti O1 180.00 13_555 . 37_544 yes O1 Ti O1 83.72(3) 13_555 . 46_544 yes O1 Ti O1 96.28(3) 22_555 . 36_555 yes O1 Ti O1 83.72(3) 22_555 . 37_544 yes O1 Ti O1 180.00 22_555 . 46_544 yes O1 Ti O1 83.72(3) 36_555 . 37_544 yes O1 Ti O1 83.72(3) 36_555 . 46_544 yes O1 Ti O1 96.28(3) 37_544 . 46_544 yes Ti O1 Ti 131.90(5) 21_555 . 44_555 yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Y O2 2.1852(4) . . yes Ti O1 1.9539(5) . 13_555 yes Ti O1 1.9539(5) . 22_555 yes Ti O1 1.9539(5) . 12_454 yes Ti O1 1.9539(5) . 37_544 yes Ti O1 1.9539(5) . 46_544 yes Ti O1 1.9539(5) . 36_555 yes