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houyanhui8銅蟲 (小有名氣)
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[求助]
求MgTi2O4晶體結(jié)構(gòu),參數(shù)及原子坐標(biāo) 已有1人參與
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| 如題求MgTi2O4晶體結(jié)構(gòu),參數(shù)及原子坐標(biāo)! |
榮譽版主 (職業(yè)作家)
小木蟲從頭派教主
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#### CIF created by Crystallographica 2 #### data_MagnesiumDititaniumIIIOxide _audit_creation_method 'Crystallographica 2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 8.474 _cell_length_b 8.474 _cell_length_c 8.474 _cell_volume 608.507 _cgraph_comments 'Sur Quelques Proprietes Chimiques des Oxydes Ti O et Ti2 O3 ' _cgraph_title 'Magnesium Dititanium(III) Oxide' _chemical_formula_sum 'Mg Ti2 O4' _symmetry_space_group_name_H-M 'F d -3 m' _symmetry_space_group_name_Hall ' F 4d 2 3 -1d' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, y+1/2, z+1/2' 'x+1/2, y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/4, -y+1/4, -z+1/4' '-x+1/4, -y-1/4, -z-1/4' '-x-1/4, -y+1/4, -z-1/4' '-x-1/4, -y-1/4, -z+1/4' '-y+1/4, x+1/4, z+1/4' '-y+1/4, x-1/4, z-1/4' '-y-1/4, x+1/4, z-1/4' '-y-1/4, x-1/4, z+1/4' '-x, -y, z' '-x, -y+1/2, z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, -y+1/2, z' 'y+1/4, -x+1/4, z+1/4' 'y+1/4, -x-1/4, z-1/4' 'y-1/4, -x+1/4, z-1/4' 'y-1/4, -x-1/4, z+1/4' 'x+1/4, -z+1/4, y+1/4' 'x+1/4, -z-1/4, y-1/4' 'x-1/4, -z+1/4, y-1/4' 'x-1/4, -z-1/4, y+1/4' 'x, -y, -z' 'x, -y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/4, z+1/4, -y+1/4' 'x+1/4, z-1/4, -y-1/4' 'x-1/4, z+1/4, -y-1/4' 'x-1/4, z-1/4, -y+1/4' 'z+1/4, y+1/4, -x+1/4' 'z+1/4, y-1/4, -x-1/4' 'z-1/4, y+1/4, -x-1/4' 'z-1/4, y-1/4, -x+1/4' '-x, y, -z' '-x, y+1/2, -z+1/2' '-x+1/2, y, -z+1/2' '-x+1/2, y+1/2, -z' '-z+1/4, y+1/4, x+1/4' '-z+1/4, y-1/4, x-1/4' '-z-1/4, y+1/4, x-1/4' '-z-1/4, y-1/4, x+1/4' 'y, -x, -z' 'y, -x+1/2, -z+1/2' 'y+1/2, -x, -z+1/2' 'y+1/2, -x+1/2, -z' '-y, x, -z' '-y, x+1/2, -z+1/2' '-y+1/2, x, -z+1/2' '-y+1/2, x+1/2, -z' '-x, z, -y' '-x, z+1/2, -y+1/2' '-x+1/2, z, -y+1/2' '-x+1/2, z+1/2, -y' '-x, -z, y' '-x, -z+1/2, y+1/2' '-x+1/2, -z, y+1/2' '-x+1/2, -z+1/2, y' '-z, -y, x' '-z, -y+1/2, x+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, -y+1/2, x' 'z, -y, -x' 'z, -y+1/2, -x+1/2' 'z+1/2, -y, -x+1/2' 'z+1/2, -y+1/2, -x' 'z, x, y' 'z, x+1/2, y+1/2' 'z+1/2, x, y+1/2' 'z+1/2, x+1/2, y' 'y, z, x' 'y, z+1/2, x+1/2' 'y+1/2, z, x+1/2' 'y+1/2, z+1/2, x' '-y, -z, x' '-y, -z+1/2, x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, -z+1/2, x' 'z, -x, -y' 'z, -x+1/2, -y+1/2' 'z+1/2, -x, -y+1/2' 'z+1/2, -x+1/2, -y' '-y, z, -x' '-y, z+1/2, -x+1/2' '-y+1/2, z, -x+1/2' '-y+1/2, z+1/2, -x' '-z, -x, y' '-z, -x+1/2, y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, -x+1/2, y' '-z, x, -y' '-z, x+1/2, -y+1/2' '-z+1/2, x, -y+1/2' '-z+1/2, x+1/2, -y' 'y, -z, -x' 'y, -z+1/2, -x+1/2' 'y+1/2, -z, -x+1/2' 'y+1/2, -z+1/2, -x' '-z+1/4, -x+1/4, -y+1/4' '-z+1/4, -x-1/4, -y-1/4' '-z-1/4, -x+1/4, -y-1/4' '-z-1/4, -x-1/4, -y+1/4' '-y+1/4, -z+1/4, -x+1/4' '-y+1/4, -z-1/4, -x-1/4' '-y-1/4, -z+1/4, -x-1/4' '-y-1/4, -z-1/4, -x+1/4' 'y+1/4, z+1/4, -x+1/4' 'y+1/4, z-1/4, -x-1/4' 'y-1/4, z+1/4, -x-1/4' 'y-1/4, z-1/4, -x+1/4' '-z+1/4, x+1/4, y+1/4' '-z+1/4, x-1/4, y-1/4' '-z-1/4, x+1/4, y-1/4' '-z-1/4, x-1/4, y+1/4' 'y+1/4, -z+1/4, x+1/4' 'y+1/4, -z-1/4, x-1/4' 'y-1/4, -z+1/4, x-1/4' 'y-1/4, -z-1/4, x+1/4' 'z+1/4, x+1/4, -y+1/4' 'z+1/4, x-1/4, -y-1/4' 'z-1/4, x+1/4, -y-1/4' 'z-1/4, x-1/4, -y+1/4' 'z+1/4, -x+1/4, y+1/4' 'z+1/4, -x-1/4, y-1/4' 'z-1/4, -x+1/4, y-1/4' 'z-1/4, -x-1/4, y+1/4' '-y+1/4, z+1/4, x+1/4' '-y+1/4, z-1/4, x-1/4' '-y-1/4, z+1/4, x-1/4' '-y-1/4, z-1/4, x+1/4' 'y+1/4, x+1/4, -z+1/4' 'y+1/4, x-1/4, -z-1/4' 'y-1/4, x+1/4, -z-1/4' 'y-1/4, x-1/4, -z+1/4' '-y+1/4, -x+1/4, -z+1/4' '-y+1/4, -x-1/4, -z-1/4' '-y-1/4, -x+1/4, -z-1/4' '-y-1/4, -x-1/4, -z+1/4' '-x+1/4, z+1/4, y+1/4' '-x+1/4, z-1/4, y-1/4' '-x-1/4, z+1/4, y-1/4' '-x-1/4, z-1/4, y+1/4' '-x+1/4, -z+1/4, -y+1/4' '-x+1/4, -z-1/4, -y-1/4' '-x-1/4, -z+1/4, -y-1/4' '-x-1/4, -z-1/4, -y+1/4' 'z+1/4, -y+1/4, x+1/4' 'z+1/4, -y-1/4, x-1/4' 'z-1/4, -y+1/4, x-1/4' 'z-1/4, -y-1/4, x+1/4' '-z+1/4, -y+1/4, -x+1/4' '-z+1/4, -y-1/4, -x-1/4' '-z-1/4, -y+1/4, -x-1/4' '-z-1/4, -y-1/4, -x+1/4' 'x+1/4, y+1/4, -z+1/4' 'x+1/4, y-1/4, -z-1/4' 'x-1/4, y+1/4, -z-1/4' 'x-1/4, y-1/4, -z+1/4' '-x+1/4, y+1/4, z+1/4' '-x+1/4, y-1/4, z-1/4' '-x-1/4, y+1/4, z-1/4' '-x-1/4, y-1/4, z+1/4' 'x+1/4, -y+1/4, z+1/4' 'x+1/4, -y-1/4, z-1/4' 'x-1/4, -y+1/4, z-1/4' 'x-1/4, -y-1/4, z+1/4' '-y, -x, z' '-y, -x+1/2, z+1/2' '-y+1/2, -x, z+1/2' '-y+1/2, -x+1/2, z' 'y, x, z' 'y, x+1/2, z+1/2' 'y+1/2, x, z+1/2' 'y+1/2, x+1/2, z' 'x, -z, -y' 'x, -z+1/2, -y+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, -z+1/2, -y' 'x, z, y' 'x, z+1/2, y+1/2' 'x+1/2, z, y+1/2' 'x+1/2, z+1/2, y' '-z, y, -x' '-z, y+1/2, -x+1/2' '-z+1/2, y, -x+1/2' '-z+1/2, y+1/2, -x' 'z, y, x' 'z, y+1/2, x+1/2' 'z+1/2, y, x+1/2' 'z+1/2, y+1/2, x' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy Mg1 Mg2+ 0 0 0 0 Uiso 1 Ti1 Ti3+ 0.625 0.625 0.625 0 Uiso 1 O1 O2- 0.375 0.375 0.375 0 Uiso 1 _eof #### End of Crystallographic Information File #### |

銅蟲 (小有名氣)
榮譽版主 (職業(yè)作家)
小木蟲從頭派教主
|
這是CIF文件,你拷貝到文本中,重新命名為 .CIF就是結(jié)構(gòu)文件 占位 x y z Mg1 Mg2+ 0 0 0 0 Uiso 1 Ti1 Ti3+ 0.625 0.625 0.625 0 Uiso 1 O1 O2- 0.375 0.375 0.375 0 Uiso 1 空間群 'F d -3 m' abc及角度 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 8.474 _cell_length_b 8.474 _cell_length_c 8.474 |

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