The structure described by Nb5(SeS)2 is Titanium telluride-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted square co-planar geometry to two equivalent Se(1) and two equivalent S(1) atoms. In the second Nb site, Nb(2) is bonded to two equivalent Se(1) and three equivalent S(1) atoms to form distorted NbSe2S3 square pyramids that share corners with eight equivalent Nb(3)Se3S2 trigonal bipyramids, edges with four equivalent Nb(2)Se2S3 square pyramids, and edges with two equivalent Nb(3)Se3S2 trigonal bipyramids. In the third Nb site, Nb(3) is bonded to three equivalent Se(1) and two equivalent S(1) atoms to form distorted NbSe3S2 trigonal bipyramids that share corners with eight equivalent Nb(2)Se2S3 square pyramids, edges with two equivalent Nb(2)Se2S3 square pyramids, and edges with four equivalent Nb(3)Se3S2 trigonal bipyramids. Se(1) is bonded in a 6-coordinate geometry to one Nb(1), two equivalent Nb(2), and three equivalent Nb(3) atoms. S(1) is bonded in a 6-coordinate geometry to one Nb(1), two equivalent Nb(3), and three equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_Nb5(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.102
_cell_length_b   7.102
_cell_length_c   9.582
_cell_angle_alpha   48.524
_cell_angle_beta   48.524
_cell_angle_gamma   27.736
_symmetry_Int_Tables_number   1
_cell_volume   164.453
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.372  0.372  0.926  1.0
  Nb  Nb2  1  0.628  0.628  0.074  1.0
  Nb  Nb3  1  0.695  0.695  0.679  1.0
  Nb  Nb4  1  0.305  0.305  0.321  1.0
  Se  Se5  1  0.944  0.944  0.349  1.0
  Se  Se6  1  0.056  0.056  0.651  1.0
  S  S7  1  0.264  0.264  0.798  1.0
  S  S8  1  0.736  0.736  0.202  1.0
[/CIF]
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The structure described by Nb5(SeS)2 is Titanium telluride-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a distorted square co-planar geometry to two equivalent Se(1) and two equivalent S(1) atoms. In the second Nb site, Nb(2) is bonded to two equivalent Se(1) and three equivalent S(1) atoms to form distorted NbSe2S3 square pyramids that share corners with eight equivalent Nb(3)Se3S2 trigonal bipyramids, edges with four equivalent Nb(2)Se2S3 square pyramids, and edges with two equivalent Nb(3)Se3S2 trigonal bipyramids. In the third Nb site, Nb(3) is bonded to three equivalent Se(1) and two equivalent S(1) atoms to form distorted NbSe3S2 trigonal bipyramids that share corners with eight equivalent Nb(2)Se2S3 square pyramids, edges with two equivalent Nb(2)Se2S3 square pyramids, and edges with four equivalent Nb(3)Se3S2 trigonal bipyramids. Se(1) is bonded in a 6-coordinate geometry to one Nb(1), two equivalent Nb(2), and three equivalent Nb(3) atoms. S(1) is bonded in a 6-coordinate geometry to one Nb(1), two equivalent Nb(3), and three equivalent Nb(2) atoms. is represented by the CIF file [CIF]
data_Nb5(SeS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.102
_cell_length_b   7.102
_cell_length_c   9.582
_cell_angle_alpha   48.524
_cell_angle_beta   48.524
_cell_angle_gamma   27.736
_symmetry_Int_Tables_number   1
_cell_volume   164.453
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.372  0.372  0.926  1.0
  Nb  Nb2  1  0.628  0.628  0.074  1.0
  Nb  Nb3  1  0.695  0.695  0.679  1.0
  Nb  Nb4  1  0.305  0.305  0.321  1.0
  Se  Se5  1  0.944  0.944  0.349  1.0
  Se  Se6  1  0.056  0.056  0.651  1.0
  S  S7  1  0.264  0.264  0.798  1.0
  S  S8  1  0.736  0.736  0.202  1.0
[/CIF]
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