The material structure described by Nb3VS6 is Corundum-derived structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent V(1)S6 octahedra, edges with three equivalent Nb(1)S6 pentagonal pyramids, edges with three equivalent Nb(2)S6 pentagonal pyramids, and  a faceface with one V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Nb site, Nb(2) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent V(1)S6 octahedra and edges with six equivalent Nb(1)S6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Nb(1)S6 pentagonal pyramids, corners with six equivalent Nb(2)S6 pentagonal pyramids, and faces with two equivalent Nb(1)S6 pentagonal pyramids. S(1) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one V(1) atom. is represented by the CIF card [CIF]
data_Nb3VS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.820
_cell_length_b   5.820
_cell_length_c   12.239
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   359.005
_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
  Nb  Nb0  1  0.333  0.667  0.502  1.0
  Nb  Nb1  1  0.667  0.333  0.002  1.0
  Nb  Nb2  1  0.667  0.333  0.498  1.0
  Nb  Nb3  1  0.333  0.667  0.998  1.0
  Nb  Nb4  1  0.000  0.000  0.500  1.0
  Nb  Nb5  1  0.000  0.000  1.000  1.0
  V  V6  1  0.667  0.333  0.750  1.0
  V  V7  1  0.333  0.667  0.250  1.0
  S  S8  1  0.666  0.669  0.372  1.0
  S  S9  1  0.331  0.997  0.372  1.0
  S  S10  1  0.003  0.334  0.372  1.0
  S  S11  1  0.997  0.666  0.872  1.0
  S  S12  1  0.334  0.003  0.628  1.0
  S  S13  1  0.334  0.331  0.872  1.0
  S  S14  1  0.669  0.003  0.872  1.0
  S  S15  1  0.331  0.334  0.128  1.0
  S  S16  1  0.666  0.997  0.128  1.0
  S  S17  1  0.669  0.666  0.628  1.0
  S  S18  1  0.997  0.331  0.628  1.0
  S  S19  1  0.003  0.669  0.128  1.0
[/CIF]
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The material structure described by Nb3VS6 is Corundum-derived structured and crystallizes in the hexagonal P6_322 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent V(1)S6 octahedra, edges with three equivalent Nb(1)S6 pentagonal pyramids, edges with three equivalent Nb(2)S6 pentagonal pyramids, and  a faceface with one V(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Nb site, Nb(2) is bonded to six equivalent S(1) atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent V(1)S6 octahedra and edges with six equivalent Nb(1)S6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. V(1) is bonded to six equivalent S(1) atoms to form VS6 octahedra that share corners with six equivalent Nb(1)S6 pentagonal pyramids, corners with six equivalent Nb(2)S6 pentagonal pyramids, and faces with two equivalent Nb(1)S6 pentagonal pyramids. S(1) is bonded in a rectangular see-saw-like geometry to one Nb(2), two equivalent Nb(1), and one V(1) atom. is represented by the CIF card [CIF]
data_Nb3VS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.820
_cell_length_b   5.820
_cell_length_c   12.239
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   359.005
_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
  Nb  Nb0  1  0.333  0.667  0.502  1.0
  Nb  Nb1  1  0.667  0.333  0.002  1.0
  Nb  Nb2  1  0.667  0.333  0.498  1.0
  Nb  Nb3  1  0.333  0.667  0.998  1.0
  Nb  Nb4  1  0.000  0.000  0.500  1.0
  Nb  Nb5  1  0.000  0.000  1.000  1.0
  V  V6  1  0.667  0.333  0.750  1.0
  V  V7  1  0.333  0.667  0.250  1.0
  S  S8  1  0.666  0.669  0.372  1.0
  S  S9  1  0.331  0.997  0.372  1.0
  S  S10  1  0.003  0.334  0.372  1.0
  S  S11  1  0.997  0.666  0.872  1.0
  S  S12  1  0.334  0.003  0.628  1.0
  S  S13  1  0.334  0.331  0.872  1.0
  S  S14  1  0.669  0.003  0.872  1.0
  S  S15  1  0.331  0.334  0.128  1.0
  S  S16  1  0.666  0.997  0.128  1.0
  S  S17  1  0.669  0.666  0.628  1.0
  S  S18  1  0.997  0.331  0.628  1.0
  S  S19  1  0.003  0.669  0.128  1.0
[/CIF]
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