The material described by NaVS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent S(1) atoms to form distorted NaS6 octahedra that share corners with six equivalent V(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. S(1) is bonded to three equivalent Na(1) and three equivalent V(1) atoms to form a mixture of edge and corner-sharing SNa3V3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaVS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.787
_cell_length_b   6.787
_cell_length_c   6.787
_cell_angle_alpha   30.747
_cell_angle_beta   30.747
_cell_angle_gamma   30.747
_symmetry_Int_Tables_number   1
_cell_volume   72.461
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.264  0.264  0.264  1.0
  S  S3  1  0.736  0.736  0.736  1.0
[/CIF]
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The material described by NaVS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent S(1) atoms to form distorted NaS6 octahedra that share corners with six equivalent V(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Na(1)S6 octahedra, edges with six equivalent Na(1)S6 octahedra, and edges with six equivalent V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 10°. S(1) is bonded to three equivalent Na(1) and three equivalent V(1) atoms to form a mixture of edge and corner-sharing SNa3V3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_NaVS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.787
_cell_length_b   6.787
_cell_length_c   6.787
_cell_angle_alpha   30.747
_cell_angle_beta   30.747
_cell_angle_gamma   30.747
_symmetry_Int_Tables_number   1
_cell_volume   72.461
_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  0.500  0.500  0.500  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.264  0.264  0.264  1.0
  S  S3  1  0.736  0.736  0.736  1.0
[/CIF]
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