The compound described by Nb6SnS8 crystallizes in the trigonal P-3 space group. Nb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted face, corner, and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. Sn(1) is bonded in a 8-coordinate geometry to two equivalent Sn(1) and six equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 4-coordinate geometry to four equivalent Nb(1) and one Sn(1) atom. In the second S site, S(1) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SNb6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Nb6SnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.649
_cell_length_b   9.649
_cell_length_c   3.411
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   274.990
_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  0.487  0.375  0.749  1.0
  Nb  Nb1  1  0.625  0.112  0.749  1.0
  Nb  Nb2  1  0.888  0.513  0.749  1.0
  Nb  Nb3  1  0.513  0.625  0.251  1.0
  Nb  Nb4  1  0.375  0.888  0.251  1.0
  Nb  Nb5  1  0.112  0.487  0.251  1.0
  Sn  Sn6  1  0.000  0.000  0.500  1.0
  S  S7  1  0.333  0.667  0.750  1.0
  S  S8  1  0.667  0.333  0.250  1.0
  S  S9  1  0.340  0.055  0.751  1.0
  S  S10  1  0.945  0.285  0.751  1.0
  S  S11  1  0.715  0.660  0.751  1.0
  S  S12  1  0.660  0.945  0.249  1.0
  S  S13  1  0.055  0.715  0.249  1.0
  S  S14  1  0.285  0.340  0.249  1.0
[/CIF]
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The compound described by Nb6SnS8 crystallizes in the trigonal P-3 space group. Nb(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form a mixture of distorted face, corner, and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. Sn(1) is bonded in a 8-coordinate geometry to two equivalent Sn(1) and six equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 4-coordinate geometry to four equivalent Nb(1) and one Sn(1) atom. In the second S site, S(1) is bonded to six equivalent Nb(1) atoms to form distorted face-sharing SNb6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Nb6SnS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.649
_cell_length_b   9.649
_cell_length_c   3.411
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   274.990
_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  0.487  0.375  0.749  1.0
  Nb  Nb1  1  0.625  0.112  0.749  1.0
  Nb  Nb2  1  0.888  0.513  0.749  1.0
  Nb  Nb3  1  0.513  0.625  0.251  1.0
  Nb  Nb4  1  0.375  0.888  0.251  1.0
  Nb  Nb5  1  0.112  0.487  0.251  1.0
  Sn  Sn6  1  0.000  0.000  0.500  1.0
  S  S7  1  0.333  0.667  0.750  1.0
  S  S8  1  0.667  0.333  0.250  1.0
  S  S9  1  0.340  0.055  0.751  1.0
  S  S10  1  0.945  0.285  0.751  1.0
  S  S11  1  0.715  0.660  0.751  1.0
  S  S12  1  0.660  0.945  0.249  1.0
  S  S13  1  0.055  0.715  0.249  1.0
  S  S14  1  0.285  0.340  0.249  1.0
[/CIF]
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