The crystal structure described by Ir2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. Ir(1) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing IrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. S(1) is bonded to four equivalent Ir(1) atoms to form a mixture of distorted edge and corner-sharing SIr4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ir2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.012
_cell_length_b   6.012
_cell_length_c   6.303
_cell_angle_alpha   118.486
_cell_angle_beta   61.514
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   164.673
_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
  Ir  Ir0  1  0.648  0.352  0.055  1.0
  Ir  Ir1  1  0.852  0.148  0.445  1.0
  Ir  Ir2  1  0.148  0.852  0.555  1.0
  Ir  Ir3  1  0.352  0.648  0.945  1.0
  S  S4  1  0.547  0.750  0.250  1.0
  S  S5  1  0.250  0.047  0.250  1.0
  S  S6  1  0.953  0.453  0.250  1.0
  S  S7  1  0.047  0.547  0.750  1.0
  S  S8  1  0.750  0.953  0.750  1.0
  S  S9  1  0.453  0.250  0.750  1.0
[/CIF]
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The crystal structure described by Ir2S3 is Corundum structured and crystallizes in the trigonal R-3c space group. Ir(1) is bonded to six equivalent S(1) atoms to form a mixture of edge, corner, and face-sharing IrS6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. S(1) is bonded to four equivalent Ir(1) atoms to form a mixture of distorted edge and corner-sharing SIr4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ir2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.012
_cell_length_b   6.012
_cell_length_c   6.303
_cell_angle_alpha   118.486
_cell_angle_beta   61.514
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   164.673
_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
  Ir  Ir0  1  0.648  0.352  0.055  1.0
  Ir  Ir1  1  0.852  0.148  0.445  1.0
  Ir  Ir2  1  0.148  0.852  0.555  1.0
  Ir  Ir3  1  0.352  0.648  0.945  1.0
  S  S4  1  0.547  0.750  0.250  1.0
  S  S5  1  0.250  0.047  0.250  1.0
  S  S6  1  0.953  0.453  0.250  1.0
  S  S7  1  0.047  0.547  0.750  1.0
  S  S8  1  0.750  0.953  0.750  1.0
  S  S9  1  0.453  0.250  0.750  1.0
[/CIF]
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