The compound described by IrBiS is Spinel-like structured and crystallizes in the cubic P2_13 space group. Ir(1) is bonded to three equivalent Bi(1) and three equivalent S(1) atoms to form IrBi3S3 octahedra that share corners with twelve equivalent Ir(1)Bi3S3 octahedra, corners with three equivalent Bi(1)Ir3S tetrahedra, and corners with three equivalent S(1)BiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. Bi(1) is bonded to three equivalent Ir(1) and one S(1) atom to form distorted BiIr3S tetrahedra that share corners with three equivalent Ir(1)Bi3S3 octahedra, corners with six equivalent Bi(1)Ir3S tetrahedra, and corners with nine equivalent S(1)BiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. S(1) is bonded to three equivalent Ir(1) and one Bi(1) atom to form SBiIr3 trigonal pyramids that share corners with three equivalent Ir(1)Bi3S3 octahedra, corners with nine equivalent Bi(1)Ir3S tetrahedra, and corners with six equivalent S(1)BiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. is represented by the CIF file [CIF]
data_BiIrS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.219
_cell_length_b   6.219
_cell_length_c   6.219
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.532
_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
  Bi  Bi0  1  0.129  0.629  0.871  1.0
  Bi  Bi1  1  0.629  0.871  0.129  1.0
  Bi  Bi2  1  0.871  0.129  0.629  1.0
  Bi  Bi3  1  0.371  0.371  0.371  1.0
  Ir  Ir4  1  0.477  0.977  0.523  1.0
  Ir  Ir5  1  0.977  0.523  0.477  1.0
  Ir  Ir6  1  0.523  0.477  0.977  1.0
  Ir  Ir7  1  0.023  0.023  0.023  1.0
  S  S8  1  0.882  0.382  0.118  1.0
  S  S9  1  0.382  0.118  0.882  1.0
  S  S10  1  0.118  0.882  0.382  1.0
  S  S11  1  0.618  0.618  0.618  1.0
[/CIF]
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The compound described by IrBiS is Spinel-like structured and crystallizes in the cubic P2_13 space group. Ir(1) is bonded to three equivalent Bi(1) and three equivalent S(1) atoms to form IrBi3S3 octahedra that share corners with twelve equivalent Ir(1)Bi3S3 octahedra, corners with three equivalent Bi(1)Ir3S tetrahedra, and corners with three equivalent S(1)BiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. Bi(1) is bonded to three equivalent Ir(1) and one S(1) atom to form distorted BiIr3S tetrahedra that share corners with three equivalent Ir(1)Bi3S3 octahedra, corners with six equivalent Bi(1)Ir3S tetrahedra, and corners with nine equivalent S(1)BiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. S(1) is bonded to three equivalent Ir(1) and one Bi(1) atom to form SBiIr3 trigonal pyramids that share corners with three equivalent Ir(1)Bi3S3 octahedra, corners with nine equivalent Bi(1)Ir3S tetrahedra, and corners with six equivalent S(1)BiIr3 trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. is represented by the CIF file [CIF]
data_BiIrS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.219
_cell_length_b   6.219
_cell_length_c   6.219
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.532
_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
  Bi  Bi0  1  0.129  0.629  0.871  1.0
  Bi  Bi1  1  0.629  0.871  0.129  1.0
  Bi  Bi2  1  0.871  0.129  0.629  1.0
  Bi  Bi3  1  0.371  0.371  0.371  1.0
  Ir  Ir4  1  0.477  0.977  0.523  1.0
  Ir  Ir5  1  0.977  0.523  0.477  1.0
  Ir  Ir6  1  0.523  0.477  0.977  1.0
  Ir  Ir7  1  0.023  0.023  0.023  1.0
  S  S8  1  0.882  0.382  0.118  1.0
  S  S9  1  0.382  0.118  0.882  1.0
  S  S10  1  0.118  0.882  0.382  1.0
  S  S11  1  0.618  0.618  0.618  1.0
[/CIF]
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