The compound described by NaNbS6 crystallizes in the monoclinic Cc space group. Na(1) is bonded in a 9-coordinate geometry to one S(1), one S(3), one S(6), two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms. Nb(1) is bonded in a 9-coordinate geometry to one S(2), one S(4), one S(5), two equivalent S(1), two equivalent S(3), and two equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Nb(1), and one S(4) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Nb(1), and one S(3) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Nb(1), and one S(2) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Nb(1), and one S(1) atom. In the fifth S site, S(5) is bonded to two equivalent Na(1), one Nb(1), and one S(6) atom to form distorted corner-sharing SNa2NbS tetrahedra. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Nb(1), and one S(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.427
_cell_length_b   7.427
_cell_length_c   7.256
_cell_angle_alpha   86.222
_cell_angle_beta   86.222
_cell_angle_gamma   119.100
_symmetry_Int_Tables_number   1
_cell_volume   346.707
_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
  Na  Na0  1  0.667  0.327  0.995  1.0
  Na  Na1  1  0.327  0.667  0.495  1.0
  Nb  Nb2  1  0.991  0.019  0.742  1.0
  Nb  Nb3  1  0.019  0.991  0.242  1.0
  S  S4  1  0.961  0.239  0.477  1.0
  S  S5  1  0.239  0.961  0.977  1.0
  S  S6  1  0.303  0.363  0.795  1.0
  S  S7  1  0.363  0.303  0.295  1.0
  S  S8  1  0.049  0.267  0.983  1.0
  S  S9  1  0.267  0.049  0.483  1.0
  S  S10  1  0.702  0.092  0.667  1.0
  S  S11  1  0.092  0.702  0.167  1.0
  S  S12  1  0.947  0.666  0.711  1.0
  S  S13  1  0.666  0.947  0.211  1.0
  S  S14  1  0.780  0.726  0.526  1.0
  S  S15  1  0.726  0.780  0.026  1.0
[/CIF]
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The compound described by NaNbS6 crystallizes in the monoclinic Cc space group. Na(1) is bonded in a 9-coordinate geometry to one S(1), one S(3), one S(6), two equivalent S(2), two equivalent S(4), and two equivalent S(5) atoms. Nb(1) is bonded in a 9-coordinate geometry to one S(2), one S(4), one S(5), two equivalent S(1), two equivalent S(3), and two equivalent S(6) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Nb(1), and one S(4) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Nb(1), and one S(3) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Nb(1), and one S(2) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Nb(1), and one S(1) atom. In the fifth S site, S(5) is bonded to two equivalent Na(1), one Nb(1), and one S(6) atom to form distorted corner-sharing SNa2NbS tetrahedra. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Nb(1), and one S(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.427
_cell_length_b   7.427
_cell_length_c   7.256
_cell_angle_alpha   86.222
_cell_angle_beta   86.222
_cell_angle_gamma   119.100
_symmetry_Int_Tables_number   1
_cell_volume   346.707
_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
  Na  Na0  1  0.667  0.327  0.995  1.0
  Na  Na1  1  0.327  0.667  0.495  1.0
  Nb  Nb2  1  0.991  0.019  0.742  1.0
  Nb  Nb3  1  0.019  0.991  0.242  1.0
  S  S4  1  0.961  0.239  0.477  1.0
  S  S5  1  0.239  0.961  0.977  1.0
  S  S6  1  0.303  0.363  0.795  1.0
  S  S7  1  0.363  0.303  0.295  1.0
  S  S8  1  0.049  0.267  0.983  1.0
  S  S9  1  0.267  0.049  0.483  1.0
  S  S10  1  0.702  0.092  0.667  1.0
  S  S11  1  0.092  0.702  0.167  1.0
  S  S12  1  0.947  0.666  0.711  1.0
  S  S13  1  0.666  0.947  0.211  1.0
  S  S14  1  0.780  0.726  0.526  1.0
  S  S15  1  0.726  0.780  0.026  1.0
[/CIF]
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