The material described by ThNiSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded to six equivalent Ni(1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. In the second Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. In the third Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. In the third Ni site, Ni(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 equivalent Th(1) and three equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_ThSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.548
_cell_length_b   7.548
_cell_length_c   7.548
_cell_angle_alpha   148.597
_cell_angle_beta   148.597
_cell_angle_gamma   45.005
_symmetry_Int_Tables_number   1
_cell_volume   116.384
_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  0.748  0.248  0.500  1.0
  Th  Th1  1  0.998  0.998  0.000  1.0
  Si  Si2  1  0.168  0.668  0.500  1.0
  Si  Si3  1  0.418  0.418  0.000  1.0
  Ni  Ni4  1  0.338  0.838  0.500  1.0
  Ni  Ni5  1  0.588  0.588  0.000  1.0
[/CIF]
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The material described by ThNiSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded to six equivalent Ni(1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. In the second Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. In the third Th site, Th(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of face and edge-sharing ThSi6Ni6 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Th(1,1) and three equivalent Si(1) atoms. In the third Ni site, Ni(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 equivalent Th(1) and three equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_ThSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.548
_cell_length_b   7.548
_cell_length_c   7.548
_cell_angle_alpha   148.597
_cell_angle_beta   148.597
_cell_angle_gamma   45.005
_symmetry_Int_Tables_number   1
_cell_volume   116.384
_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  0.748  0.248  0.500  1.0
  Th  Th1  1  0.998  0.998  0.000  1.0
  Si  Si2  1  0.168  0.668  0.500  1.0
  Si  Si3  1  0.418  0.418  0.000  1.0
  Ni  Ni4  1  0.338  0.838  0.500  1.0
  Ni  Ni5  1  0.588  0.588  0.000  1.0
[/CIF]
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