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晶体结构求助 已有1人参与
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| 求一下镁铝水滑石晶体结构文件，Mg和Al离子比例分别为4:1 3：1 2：1 1：1 1：2 1:3 1:4 |
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rlafite
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#=============Mg:Al=2:1========================================================= # CRYSTAL DATA #---------------------------------------------------------------------- data_VESTA_phase_1 _chemical_name_common 'Mg-Al Layered Double Hydroxide' _cell_length_a 3.04245(2) _cell_length_b 3.04245(2) _cell_length_c 22.664143(1) _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_volume 181.684054 _space_group_name_H-M_alt 'R -3 m' _space_group_IT_number 166 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-y, x-y, z' 'y, -x+y, -z' '-x+y, -x, z' 'x-y, x, -z' 'y, x, -z' '-y, -x, z' 'x-y, -y, -z' '-x+y, y, z' '-x, -x+y, -z' 'x, x-y, z' 'x+2/3t, y+1/3t, z+1/3t' '-x+2/3t, -y+1/3t, -z+1/3t' '-y+2/3t, x-y+1/3t, z+1/3t' 'y+2/3t, -x+y+1/3t, -z+1/3t' '-x+y+2/3t, -x+1/3t, z+1/3t' 'x-y+2/3t, x+1/3t, -z+1/3t' 'y+2/3t, x+1/3t, -z+1/3t' '-y+2/3t, -x+1/3t, z+1/3t' 'x-y+2/3t, -y+1/3t, -z+1/3t' '-x+y+2/3t, y+1/3t, z+1/3t' '-x+2/3t, -x+y+1/3t, -z+1/3t' 'x+2/3t, x-y+1/3t, z+1/3t' 'x+1/3t, y+2/3t, z+2/3t' '-x+1/3t, -y+2/3t, -z+2/3t' '-y+1/3t, x-y+2/3t, z+2/3t' 'y+1/3t, -x+y+2/3t, -z+2/3t' '-x+y+1/3t, -x+2/3t, z+2/3t' 'x-y+1/3t, x+2/3t, -z+2/3t' 'y+1/3t, x+2/3t, -z+2/3t' '-y+1/3t, -x+2/3t, z+2/3t' 'x-y+1/3t, -y+2/3t, -z+2/3t' '-x+y+1/3t, y+2/3t, z+2/3t' '-x+1/3t, -x+y+2/3t, -z+2/3t' 'x+1/3t, x-y+2/3t, z+2/3t' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Mg 0.6667 0.000000 0.000000 0.000000 Uiso ? Mg Al 0.3333 0.000000 0.000000 0.000000 Uiso ? Al O1 1.0 0.000000 0.000000 0.3747(4) Uiso ? O O2 0.1760 0.125(3) -0.125(3) 0.500000 Uiso ? O C 0.0833 0.333333 0.666667 0.500000 Uiso ? C |
2楼2025-04-23 00:08:02
3楼2025-04-23 11:45:36