The material structure described by Na(V3S4)2 crystallizes in the trigonal P-3 space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent S(2) atoms. V(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 VS6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to one Na(1) and four equivalent V(1) atoms. In the second S site, S(1) is bonded to six equivalent V(1) atoms to form distorted face-sharing SV6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Na(V3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.109
_cell_length_b   9.109
_cell_length_c   3.247
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   233.311
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  V  V1  1  0.111  0.490  0.749  1.0
  V  V2  1  0.510  0.621  0.749  1.0
  V  V3  1  0.379  0.889  0.749  1.0
  V  V4  1  0.889  0.510  0.251  1.0
  V  V5  1  0.490  0.379  0.251  1.0
  V  V6  1  0.621  0.111  0.251  1.0
  S  S7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.333  0.667  0.250  1.0
  S  S9  1  0.291  0.342  0.752  1.0
  S  S10  1  0.658  0.949  0.752  1.0
  S  S11  1  0.051  0.709  0.752  1.0
  S  S12  1  0.709  0.658  0.248  1.0
  S  S13  1  0.342  0.051  0.248  1.0
  S  S14  1  0.949  0.291  0.248  1.0
[/CIF]
.
The material structure described by Na(V3S4)2 crystallizes in the trigonal P-3 space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent S(2) atoms. V(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 VS6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. There are two inequivalent S sites. In the first S site, S(2) is bonded in a 5-coordinate geometry to one Na(1) and four equivalent V(1) atoms. In the second S site, S(1) is bonded to six equivalent V(1) atoms to form distorted face-sharing SV6 pentagonal pyramids. is represented by the CIF file [CIF]
data_Na(V3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.109
_cell_length_b   9.109
_cell_length_c   3.247
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   233.311
_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
  Na  Na0  1  0.000  0.000  0.500  1.0
  V  V1  1  0.111  0.490  0.749  1.0
  V  V2  1  0.510  0.621  0.749  1.0
  V  V3  1  0.379  0.889  0.749  1.0
  V  V4  1  0.889  0.510  0.251  1.0
  V  V5  1  0.490  0.379  0.251  1.0
  V  V6  1  0.621  0.111  0.251  1.0
  S  S7  1  0.667  0.333  0.750  1.0
  S  S8  1  0.333  0.667  0.250  1.0
  S  S9  1  0.291  0.342  0.752  1.0
  S  S10  1  0.658  0.949  0.752  1.0
  S  S11  1  0.051  0.709  0.752  1.0
  S  S12  1  0.709  0.658  0.248  1.0
  S  S13  1  0.342  0.051  0.248  1.0
  S  S14  1  0.949  0.291  0.248  1.0
[/CIF]
.