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【答案】应助回帖
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kujing2002: 金币+50, ★★★★★最佳答案 2025-10-30 15:38:19
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 |
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