The material described by ThCoSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to six Co(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing ThCo6Si6 cuboctahedra. In the second Th site, Th(1) is bonded to six Co(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing ThCo6Si6 cuboctahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. In the second Co site, Co(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. In the third Co site, Co(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three Co(1,1) atoms. is represented by the CIF card [CIF]
data_ThCoSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.096
_cell_length_b   4.095
_cell_length_c   7.428
_cell_angle_alpha   106.002
_cell_angle_beta   106.002
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.739
_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  0.154  1.0
  Th  Th1  1  0.827  0.327  0.654  1.0
  Co  Co2  1  0.170  0.170  0.341  1.0
  Co  Co3  1  0.420  0.920  0.841  1.0
  Si  Si4  1  1.000  1.000  0.999  1.0
  Si  Si5  1  0.250  0.750  0.499  1.0
[/CIF]
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The material described by ThCoSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to six Co(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing ThCo6Si6 cuboctahedra. In the second Th site, Th(1) is bonded to six Co(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing ThCo6Si6 cuboctahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. In the second Co site, Co(1) is bonded in a 9-coordinate geometry to six equivalent Th(1) and three equivalent Si(1) atoms. In the third Co site, Co(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three Co(1,1) atoms. is represented by the CIF card [CIF]
data_ThCoSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.096
_cell_length_b   4.095
_cell_length_c   7.428
_cell_angle_alpha   106.002
_cell_angle_beta   106.002
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.739
_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  0.154  1.0
  Th  Th1  1  0.827  0.327  0.654  1.0
  Co  Co2  1  0.170  0.170  0.341  1.0
  Co  Co3  1  0.420  0.920  0.841  1.0
  Si  Si4  1  1.000  1.000  0.999  1.0
  Si  Si5  1  0.250  0.750  0.499  1.0
[/CIF]
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