The structure described by NdNiSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing NdSi6Ni6 cuboctahedra. In the second Nd site, Nd(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing NdSi6Ni6 cuboctahedra. In the third Nd site, Nd(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing NdSi6Ni6 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Nd(1,1) and three equivalent Si(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Si(1) atoms. In the third Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Nd(1,1) and three equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three Ni(1,1) atoms. is represented by the CIF card [CIF]
data_NdSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.490
_cell_length_b   7.490
_cell_length_c   7.490
_cell_angle_alpha   148.161
_cell_angle_beta   148.161
_cell_angle_gamma   45.648
_symmetry_Int_Tables_number   1
_cell_volume   116.538
_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
  Nd  Nd0  1  0.580  0.580  0.000  1.0
  Nd  Nd1  1  0.330  0.830  0.500  1.0
  Si  Si2  1  0.999  0.999  0.000  1.0
  Si  Si3  1  0.749  0.249  0.500  1.0
  Ni  Ni4  1  0.168  0.168  0.000  1.0
  Ni  Ni5  1  0.918  0.418  0.500  1.0
[/CIF]
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The structure described by NdNiSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing NdSi6Ni6 cuboctahedra. In the second Nd site, Nd(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing NdSi6Ni6 cuboctahedra. In the third Nd site, Nd(1) is bonded to six Ni(1,1) and six equivalent Si(1) atoms to form a mixture of edge and face-sharing NdSi6Ni6 cuboctahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Nd(1,1) and three equivalent Si(1) atoms. In the second Ni site, Ni(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three equivalent Si(1) atoms. In the third Ni site, Ni(1) is bonded in a 9-coordinate geometry to six Nd(1,1) and three equivalent Si(1) atoms. Si(1) is bonded in a 9-coordinate geometry to six equivalent Nd(1) and three Ni(1,1) atoms. is represented by the CIF card [CIF]
data_NdSiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.490
_cell_length_b   7.490
_cell_length_c   7.490
_cell_angle_alpha   148.161
_cell_angle_beta   148.161
_cell_angle_gamma   45.648
_symmetry_Int_Tables_number   1
_cell_volume   116.538
_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
  Nd  Nd0  1  0.580  0.580  0.000  1.0
  Nd  Nd1  1  0.330  0.830  0.500  1.0
  Si  Si2  1  0.999  0.999  0.000  1.0
  Si  Si3  1  0.749  0.249  0.500  1.0
  Ni  Ni4  1  0.168  0.168  0.000  1.0
  Ni  Ni5  1  0.918  0.418  0.500  1.0
[/CIF]
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