The material described by IrPS crystallizes in the cubic P2_13 space group. Ir(1) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form IrP3S3 octahedra that share corners with twelve equivalent Ir(1)P3S3 octahedra, corners with three equivalent P(1)Ir3S tetrahedra, and corners with three equivalent S(1)PIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 65-66°. P(1) is bonded to three equivalent Ir(1) and one S(1) atom to form distorted PIr3S tetrahedra that share corners with three equivalent Ir(1)P3S3 octahedra, corners with six equivalent P(1)Ir3S tetrahedra, and corners with nine equivalent S(1)PIr3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. S(1) is bonded to three equivalent Ir(1) and one P(1) atom to form SPIr3 tetrahedra that share corners with three equivalent Ir(1)P3S3 octahedra, corners with six equivalent S(1)PIr3 tetrahedra, and corners with nine equivalent P(1)Ir3S tetrahedra. The corner-sharing octahedral tilt angles are 77°. is represented by the CIF card [CIF]
data_PIrS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.670
_cell_length_b   5.670
_cell_length_c   5.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.325
_cell_formula_units_Z   4
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
  P  P0  1  0.889  0.111  0.611  1.0
  P  P1  1  0.111  0.611  0.889  1.0
  P  P2  1  0.611  0.889  0.111  1.0
  P  P3  1  0.389  0.389  0.389  1.0
  Ir  Ir4  1  0.494  0.506  0.006  1.0
  Ir  Ir5  1  0.506  0.006  0.494  1.0
  Ir  Ir6  1  0.006  0.494  0.506  1.0
  Ir  Ir7  1  0.994  0.994  0.994  1.0
  S  S8  1  0.110  0.890  0.390  1.0
  S  S9  1  0.890  0.390  0.110  1.0
  S  S10  1  0.390  0.110  0.890  1.0
  S  S11  1  0.610  0.610  0.610  1.0
[/CIF]
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The material described by IrPS crystallizes in the cubic P2_13 space group. Ir(1) is bonded to three equivalent P(1) and three equivalent S(1) atoms to form IrP3S3 octahedra that share corners with twelve equivalent Ir(1)P3S3 octahedra, corners with three equivalent P(1)Ir3S tetrahedra, and corners with three equivalent S(1)PIr3 tetrahedra. The corner-sharing octahedral tilt angles range from 65-66°. P(1) is bonded to three equivalent Ir(1) and one S(1) atom to form distorted PIr3S tetrahedra that share corners with three equivalent Ir(1)P3S3 octahedra, corners with six equivalent P(1)Ir3S tetrahedra, and corners with nine equivalent S(1)PIr3 tetrahedra. The corner-sharing octahedral tilt angles are 76°. S(1) is bonded to three equivalent Ir(1) and one P(1) atom to form SPIr3 tetrahedra that share corners with three equivalent Ir(1)P3S3 octahedra, corners with six equivalent S(1)PIr3 tetrahedra, and corners with nine equivalent P(1)Ir3S tetrahedra. The corner-sharing octahedral tilt angles are 77°. is represented by the CIF card [CIF]
data_PIrS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.670
_cell_length_b   5.670
_cell_length_c   5.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.325
_cell_formula_units_Z   4
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
  P  P0  1  0.889  0.111  0.611  1.0
  P  P1  1  0.111  0.611  0.889  1.0
  P  P2  1  0.611  0.889  0.111  1.0
  P  P3  1  0.389  0.389  0.389  1.0
  Ir  Ir4  1  0.494  0.506  0.006  1.0
  Ir  Ir5  1  0.506  0.006  0.494  1.0
  Ir  Ir6  1  0.006  0.494  0.506  1.0
  Ir  Ir7  1  0.994  0.994  0.994  1.0
  S  S8  1  0.110  0.890  0.390  1.0
  S  S9  1  0.890  0.390  0.110  1.0
  S  S10  1  0.390  0.110  0.890  1.0
  S  S11  1  0.610  0.610  0.610  1.0
[/CIF]
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