The compound described by ThIrSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. Th(1) is bonded to six Ir(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing ThSi6Ir6 cuboctahedra. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. In the second Ir site, Ir(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. In the third Ir site, Ir(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. In the fourth Ir site, Ir(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. Si(1) is bonded in a distorted trigonal planar geometry to six equivalent Th(1) and three Ir(1,1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThSiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.773
_cell_length_b   7.773
_cell_length_c   7.773
_cell_angle_alpha   148.759
_cell_angle_beta   148.759
_cell_angle_gamma   44.765
_symmetry_Int_Tables_number   1
_cell_volume   125.954
_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
  Th  Th0  1  0.577  0.577  0.000  1.0
  Th  Th1  1  0.327  0.827  0.500  1.0
  Si  Si2  1  0.000  0.000  0.000  1.0
  Si  Si3  1  0.750  0.250  0.500  1.0
  Ir  Ir4  1  0.169  0.169  0.000  1.0
  Ir  Ir5  1  0.919  0.419  0.500  1.0
[/CIF]
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The compound described by ThIrSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. Th(1) is bonded to six Ir(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing ThSi6Ir6 cuboctahedra. There are four inequivalent Ir sites. In the first Ir site, Ir(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. In the second Ir site, Ir(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. In the third Ir site, Ir(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. In the fourth Ir site, Ir(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. Si(1) is bonded in a distorted trigonal planar geometry to six equivalent Th(1) and three Ir(1,1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThSiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.773
_cell_length_b   7.773
_cell_length_c   7.773
_cell_angle_alpha   148.759
_cell_angle_beta   148.759
_cell_angle_gamma   44.765
_symmetry_Int_Tables_number   1
_cell_volume   125.954
_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
  Th  Th0  1  0.577  0.577  0.000  1.0
  Th  Th1  1  0.327  0.827  0.500  1.0
  Si  Si2  1  0.000  0.000  0.000  1.0
  Si  Si3  1  0.750  0.250  0.500  1.0
  Ir  Ir4  1  0.169  0.169  0.000  1.0
  Ir  Ir5  1  0.919  0.419  0.500  1.0
[/CIF]
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