The material structure described by In2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. In(1) is bonded to six equivalent S(1) atoms to form a mixture of distorted edge, face, and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. S(1) is bonded to four equivalent In(1) atoms to form a mixture of distorted edge and corner-sharing SIn4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_In2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.033
_cell_length_b   7.033
_cell_length_c   7.033
_cell_angle_alpha   55.998
_cell_angle_beta   55.998
_cell_angle_gamma   55.998
_symmetry_Int_Tables_number   1
_cell_volume   223.148
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  In  In0  1  0.855  0.855  0.855  1.0
  In  In1  1  0.645  0.645  0.645  1.0
  In  In2  1  0.145  0.145  0.145  1.0
  In  In3  1  0.355  0.355  0.355  1.0
  S  S4  1  0.049  0.750  0.451  1.0
  S  S5  1  0.750  0.451  0.049  1.0
  S  S6  1  0.451  0.049  0.750  1.0
  S  S7  1  0.951  0.250  0.549  1.0
  S  S8  1  0.549  0.951  0.250  1.0
  S  S9  1  0.250  0.549  0.951  1.0
[/CIF]
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The material structure described by In2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. In(1) is bonded to six equivalent S(1) atoms to form a mixture of distorted edge, face, and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. S(1) is bonded to four equivalent In(1) atoms to form a mixture of distorted edge and corner-sharing SIn4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_In2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.033
_cell_length_b   7.033
_cell_length_c   7.033
_cell_angle_alpha   55.998
_cell_angle_beta   55.998
_cell_angle_gamma   55.998
_symmetry_Int_Tables_number   1
_cell_volume   223.148
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  In  In0  1  0.855  0.855  0.855  1.0
  In  In1  1  0.645  0.645  0.645  1.0
  In  In2  1  0.145  0.145  0.145  1.0
  In  In3  1  0.355  0.355  0.355  1.0
  S  S4  1  0.049  0.750  0.451  1.0
  S  S5  1  0.750  0.451  0.049  1.0
  S  S6  1  0.451  0.049  0.750  1.0
  S  S7  1  0.951  0.250  0.549  1.0
  S  S8  1  0.549  0.951  0.250  1.0
  S  S9  1  0.250  0.549  0.951  1.0
[/CIF]
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