The compound described by Nb3S5 crystallizes in the triclinic P1 space group. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(2), one S(4), one S(5), one S(6), one S(7), and one S(9) atom to form a mixture of face, corner, and edge-sharing NbS6 octahedra. In the second Nb site, Nb(2) is bonded to one S(1), one S(10), one S(2), one S(4), one S(7), and one S(9) atom to form a mixture of distorted corner and edge-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 45-46°. In the third Nb site, Nb(3) is bonded to one S(1), one S(3), one S(4), one S(6), one S(7), and one S(9) atom to form a mixture of distorted face, corner, and edge-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 9°. In the fourth Nb site, Nb(4) is bonded to one S(1), one S(3), one S(5), one S(6), one S(8), and one S(9) atom to form a mixture of distorted corner and edge-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 11-47°. In the fifth Nb site, Nb(5) is bonded to one S(10), one S(2), one S(3), one S(5), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. In the sixth Nb site, Nb(6) is bonded to one S(10), one S(2), one S(4), one S(5), one S(7), and one S(8) atom to form a mixture of distorted corner and edge-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 10-45°. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(3), and one Nb(4) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Nb(2), one Nb(5), and one Nb(6) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Nb(3), one Nb(4), and one Nb(5) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Nb(2), one Nb(3), and one Nb(6) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Nb(4), one Nb(5), and one Nb(6) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Nb(3), one Nb(4), and one Nb(5) atom. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Nb(2), one Nb(3), and one Nb(6) atom. In the eighth S site, S(8) is bonded in a distorted T-shaped geometry to one Nb(4), one Nb(5), and one Nb(6) atom. In the ninth S site, S(9) is bonded in a trigonal pyramidal geometry to one Nb(1), one Nb(2), one Nb(3), and one Nb(4) atom. In the tenth S site, S(10) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(5), and one Nb(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   7.170
_cell_length_c   7.943
_cell_angle_alpha   107.934
_cell_angle_beta   97.202
_cell_angle_gamma   105.725
_symmetry_Int_Tables_number   1
_cell_volume   297.682
_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
  Nb  Nb0  1  0.673  0.519  0.984  1.0
  Nb  Nb1  1  0.003  0.995  0.002  1.0
  Nb  Nb2  1  0.597  0.204  0.205  1.0
  Nb  Nb3  1  0.197  0.398  0.397  1.0
  Nb  Nb4  1  0.796  0.598  0.605  1.0
  Nb  Nb5  1  0.401  0.793  0.801  1.0
  S  S6  1  0.232  0.047  0.304  1.0
  S  S7  1  0.050  0.641  0.906  1.0
  S  S8  1  0.832  0.246  0.502  1.0
  S  S9  1  0.633  0.855  0.115  1.0
  S  S10  1  0.417  0.427  0.692  1.0
  S  S11  1  0.901  0.560  0.298  1.0
  S  S12  1  0.702  0.154  0.896  1.0
  S  S13  1  0.501  0.754  0.501  1.0
  S  S14  1  0.300  0.357  0.095  1.0
  S  S15  1  0.099  0.950  0.699  1.0
[/CIF]
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The compound described by Nb3S5 crystallizes in the triclinic P1 space group. There are six inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(2), one S(4), one S(5), one S(6), one S(7), and one S(9) atom to form a mixture of face, corner, and edge-sharing NbS6 octahedra. In the second Nb site, Nb(2) is bonded to one S(1), one S(10), one S(2), one S(4), one S(7), and one S(9) atom to form a mixture of distorted corner and edge-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 45-46°. In the third Nb site, Nb(3) is bonded to one S(1), one S(3), one S(4), one S(6), one S(7), and one S(9) atom to form a mixture of distorted face, corner, and edge-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 9°. In the fourth Nb site, Nb(4) is bonded to one S(1), one S(3), one S(5), one S(6), one S(8), and one S(9) atom to form a mixture of distorted corner and edge-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 11-47°. In the fifth Nb site, Nb(5) is bonded to one S(10), one S(2), one S(3), one S(5), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. In the sixth Nb site, Nb(6) is bonded to one S(10), one S(2), one S(4), one S(5), one S(7), and one S(8) atom to form a mixture of distorted corner and edge-sharing NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 10-45°. There are ten inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(3), and one Nb(4) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Nb(2), one Nb(5), and one Nb(6) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to one Nb(3), one Nb(4), and one Nb(5) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Nb(2), one Nb(3), and one Nb(6) atom. In the fifth S site, S(5) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Nb(4), one Nb(5), and one Nb(6) atom. In the sixth S site, S(6) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Nb(3), one Nb(4), and one Nb(5) atom. In the seventh S site, S(7) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Nb(2), one Nb(3), and one Nb(6) atom. In the eighth S site, S(8) is bonded in a distorted T-shaped geometry to one Nb(4), one Nb(5), and one Nb(6) atom. In the ninth S site, S(9) is bonded in a trigonal pyramidal geometry to one Nb(1), one Nb(2), one Nb(3), and one Nb(4) atom. In the tenth S site, S(10) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(5), and one Nb(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   7.170
_cell_length_c   7.943
_cell_angle_alpha   107.934
_cell_angle_beta   97.202
_cell_angle_gamma   105.725
_symmetry_Int_Tables_number   1
_cell_volume   297.682
_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
  Nb  Nb0  1  0.673  0.519  0.984  1.0
  Nb  Nb1  1  0.003  0.995  0.002  1.0
  Nb  Nb2  1  0.597  0.204  0.205  1.0
  Nb  Nb3  1  0.197  0.398  0.397  1.0
  Nb  Nb4  1  0.796  0.598  0.605  1.0
  Nb  Nb5  1  0.401  0.793  0.801  1.0
  S  S6  1  0.232  0.047  0.304  1.0
  S  S7  1  0.050  0.641  0.906  1.0
  S  S8  1  0.832  0.246  0.502  1.0
  S  S9  1  0.633  0.855  0.115  1.0
  S  S10  1  0.417  0.427  0.692  1.0
  S  S11  1  0.901  0.560  0.298  1.0
  S  S12  1  0.702  0.154  0.896  1.0
  S  S13  1  0.501  0.754  0.501  1.0
  S  S14  1  0.300  0.357  0.095  1.0
  S  S15  1  0.099  0.950  0.699  1.0
[/CIF]
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