The material described by NaNbS2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to six equivalent S(1) atoms to form distorted NaS6 octahedra that share corners with twelve equivalent Nb(1)S6 pentagonal pyramids, edges with six equivalent Na(1)S6 octahedra, and faces with two equivalent Nb(1)S6 pentagonal pyramids. Nb(1) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent Na(1)S6 octahedra, edges with six equivalent Nb(1)S6 pentagonal pyramids, and faces with two equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles are 44°. S(1) is bonded to three equivalent Na(1) and three equivalent Nb(1) atoms to form a mixture of distorted corner, face, and edge-sharing SNa3Nb3 pentagonal pyramids. is represented by the CIF card [CIF]
data_NaNbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.427
_cell_length_b   3.427
_cell_length_c   14.157
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   143.959
_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  0.000  0.000  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.000  0.000  0.250  1.0
  Nb  Nb3  1  0.000  0.000  0.750  1.0
  S  S4  1  0.333  0.667  0.140  1.0
  S  S5  1  0.333  0.667  0.360  1.0
  S  S6  1  0.667  0.333  0.640  1.0
  S  S7  1  0.667  0.333  0.860  1.0
[/CIF]
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The material described by NaNbS2 is Tungsten Carbide-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to six equivalent S(1) atoms to form distorted NaS6 octahedra that share corners with twelve equivalent Nb(1)S6 pentagonal pyramids, edges with six equivalent Na(1)S6 octahedra, and faces with two equivalent Nb(1)S6 pentagonal pyramids. Nb(1) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with twelve equivalent Na(1)S6 octahedra, edges with six equivalent Nb(1)S6 pentagonal pyramids, and faces with two equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles are 44°. S(1) is bonded to three equivalent Na(1) and three equivalent Nb(1) atoms to form a mixture of distorted corner, face, and edge-sharing SNa3Nb3 pentagonal pyramids. is represented by the CIF card [CIF]
data_NaNbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.427
_cell_length_b   3.427
_cell_length_c   14.157
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   143.959
_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  0.000  0.000  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Nb  Nb2  1  0.000  0.000  0.250  1.0
  Nb  Nb3  1  0.000  0.000  0.750  1.0
  S  S4  1  0.333  0.667  0.140  1.0
  S  S5  1  0.333  0.667  0.360  1.0
  S  S6  1  0.667  0.333  0.640  1.0
  S  S7  1  0.667  0.333  0.860  1.0
[/CIF]
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