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kujing2002铜虫 (正式写手)
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[求助]
求助立方晶体In(OH)3的CIF卡片已有1人参与
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| 存在的问题：我们目前得到的卡片，里边配位的是H2O不是OH，H的占位不对，是In(OH2)3 |
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rlafite
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kujing2002: 金币+50, ★★★★★最佳答案 2025-10-30 15:38:19
kujing2002: 金币+50, ★★★★★最佳答案 2025-10-30 15:38:19
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Copy the following text into Notepad and save it as In(OH)3.cif Then you can view the structure in VESTA #====================================================================== data_global _chemical_name_mineral 'Dzhalindite' loop_ _publ_author_name 'Mullica D F' 'Beall G W' 'Milligan W O' 'Korp J D' 'Bernal I' _journal_name_full 'Journal of Inorganic and Nuclear Chemistry' _journal_volume 41 _journal_year 1979 _journal_page_first 277 _journal_page_last 282 _publ_section_title ; The crystal structure of cubic In(OH)3 by X-Ray and neutron diffraction methods Sample: neutron refinement ; _database_code_amcsd 0013053 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'In O3 H3' _cell_length_a 7.9743 _cell_length_b 7.9743 _cell_length_c 7.9743 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 507.081 _exptl_crystal_density_diffrn 4.345 _symmetry_space_group_name_H-M 'I m 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' 'z,x,-y' '1/2+z,1/2+x,1/2-y' 'z,-x,y' '1/2+z,1/2-x,1/2+y' '-z,x,y' '1/2-z,1/2+x,1/2+y' '-z,-x,-y' '1/2-z,1/2-x,1/2-y' 'y,-z,-x' '1/2+y,1/2-z,1/2-x' '-y,-z,x' '1/2-y,1/2-z,1/2+x' '-y,z,-x' '1/2-y,1/2+z,1/2-x' 'y,z,x' '1/2+y,1/2+z,1/2+x' 'x,-y,z' '1/2+x,1/2-y,1/2+z' '-x,y,z' '1/2-x,1/2+y,1/2+z' 'x,y,-z' '1/2+x,1/2+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' '-z,-x,y' '1/2-z,1/2-x,1/2+y' '-z,x,-y' '1/2-z,1/2+x,1/2-y' 'z,-x,-y' '1/2+z,1/2-x,1/2-y' 'z,x,y' '1/2+z,1/2+x,1/2+y' '-y,z,x' '1/2-y,1/2+z,1/2+x' 'y,z,-x' '1/2+y,1/2+z,1/2-x' 'y,-z,x' '1/2+y,1/2-z,1/2+x' '-y,-z,-x' '1/2-y,1/2-z,1/2-x' '-x,y,-z' '1/2-x,1/2+y,1/2-z' 'x,-y,-z' '1/2+x,1/2-y,1/2-z' '-x,-y,z' '1/2-x,1/2-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv In 0.25000 0.25000 0.25000 1.00000 0.00621 O 0.00000 0.31880 0.17120 1.00000 ? H1 0.00000 0.30780 0.04510 0.52000 ? H2 0.00000 0.44580 0.17570 0.48000 ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O 0.00709 0.01514 0.01063 0.00000 0.00000 0.00000 H1 0.01933 0.03093 0.01546 0.00000 0.00000 0.00000 H2 0.02126 0.01740 0.03157 0.00000 0.00000 0.00000 |
2楼2025-08-23 06:49:38
rlafite
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3楼2025-08-23 07:20:30