The compound described by Ir3S8 crystallizes in the trigonal R-3 space group. Ir(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing IrS6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ir(1) and one S(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Ir(1) and one S(2) atom. is represented by the CIF file [CIF]
data_Ir3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.688
_cell_length_b   5.688
_cell_length_c   5.688
_cell_angle_alpha   89.259
_cell_angle_beta   90.741
_cell_angle_gamma   90.741
_symmetry_Int_Tables_number   1
_cell_volume   184.016
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Ir  Ir1  1  0.000  0.500  0.500  1.0
  Ir  Ir2  1  0.500  0.000  0.500  1.0
  S  S3  1  0.110  0.110  0.396  1.0
  S  S4  1  0.604  0.890  0.110  1.0
  S  S5  1  0.890  0.396  0.890  1.0
  S  S6  1  0.890  0.890  0.604  1.0
  S  S7  1  0.396  0.110  0.890  1.0
  S  S8  1  0.110  0.604  0.110  1.0
  S  S9  1  0.372  0.628  0.628  1.0
  S  S10  1  0.628  0.372  0.372  1.0
[/CIF]
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The compound described by Ir3S8 crystallizes in the trigonal R-3 space group. Ir(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form corner-sharing IrS6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ir(1) and one S(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Ir(1) and one S(2) atom. is represented by the CIF file [CIF]
data_Ir3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.688
_cell_length_b   5.688
_cell_length_c   5.688
_cell_angle_alpha   89.259
_cell_angle_beta   90.741
_cell_angle_gamma   90.741
_symmetry_Int_Tables_number   1
_cell_volume   184.016
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Ir  Ir1  1  0.000  0.500  0.500  1.0
  Ir  Ir2  1  0.500  0.000  0.500  1.0
  S  S3  1  0.110  0.110  0.396  1.0
  S  S4  1  0.604  0.890  0.110  1.0
  S  S5  1  0.890  0.396  0.890  1.0
  S  S6  1  0.890  0.890  0.604  1.0
  S  S7  1  0.396  0.110  0.890  1.0
  S  S8  1  0.110  0.604  0.110  1.0
  S  S9  1  0.372  0.628  0.628  1.0
  S  S10  1  0.628  0.372  0.372  1.0
[/CIF]
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