The material described by Nb3VSe6 is Ilmenite-like 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 Se(1) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent V(1)Se6 octahedra and edges with six equivalent Nb(2)Se6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. In the second Nb site, Nb(2) is bonded to six equivalent Se(1) atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent V(1)Se6 octahedra, edges with three equivalent Nb(1)Se6 pentagonal pyramids, edges with three equivalent Nb(2)Se6 pentagonal pyramids, and  a faceface with one V(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. V(1) is bonded to six equivalent Se(1) atoms to form VSe6 octahedra that share corners with six equivalent Nb(1)Se6 pentagonal pyramids, corners with six equivalent Nb(2)Se6 pentagonal pyramids, and faces with two equivalent Nb(2)Se6 pentagonal pyramids. Se(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3VSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.076
_cell_length_b   6.076
_cell_length_c   12.820
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   409.884
_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  0.000  1.000  0.500  1.0
  Nb  Nb1  1  1.000  1.000  0.000  1.0
  Nb  Nb2  1  0.333  0.667  1.000  1.0
  Nb  Nb3  1  0.667  0.333  0.000  1.0
  Nb  Nb4  1  0.667  0.333  0.500  1.0
  Nb  Nb5  1  0.333  0.667  0.500  1.0
  V  V6  1  0.333  0.667  0.250  1.0
  V  V7  1  0.667  0.333  0.750  1.0
  Se  Se8  1  0.333  0.331  0.370  1.0
  Se  Se9  1  0.669  0.002  0.370  1.0
  Se  Se10  1  0.998  0.667  0.370  1.0
  Se  Se11  1  0.331  0.333  0.630  1.0
  Se  Se12  1  0.002  0.669  0.630  1.0
  Se  Se13  1  0.667  0.998  0.630  1.0
  Se  Se14  1  0.667  0.669  0.870  1.0
  Se  Se15  1  0.331  0.998  0.870  1.0
  Se  Se16  1  0.002  0.333  0.870  1.0
  Se  Se17  1  0.669  0.667  0.130  1.0
  Se  Se18  1  0.998  0.331  0.130  1.0
  Se  Se19  1  0.333  0.002  0.130  1.0
[/CIF]
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The material described by Nb3VSe6 is Ilmenite-like 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 Se(1) atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent V(1)Se6 octahedra and edges with six equivalent Nb(2)Se6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. In the second Nb site, Nb(2) is bonded to six equivalent Se(1) atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent V(1)Se6 octahedra, edges with three equivalent Nb(1)Se6 pentagonal pyramids, edges with three equivalent Nb(2)Se6 pentagonal pyramids, and  a faceface with one V(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 47°. V(1) is bonded to six equivalent Se(1) atoms to form VSe6 octahedra that share corners with six equivalent Nb(1)Se6 pentagonal pyramids, corners with six equivalent Nb(2)Se6 pentagonal pyramids, and faces with two equivalent Nb(2)Se6 pentagonal pyramids. Se(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb3VSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.076
_cell_length_b   6.076
_cell_length_c   12.820
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   409.884
_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  0.000  1.000  0.500  1.0
  Nb  Nb1  1  1.000  1.000  0.000  1.0
  Nb  Nb2  1  0.333  0.667  1.000  1.0
  Nb  Nb3  1  0.667  0.333  0.000  1.0
  Nb  Nb4  1  0.667  0.333  0.500  1.0
  Nb  Nb5  1  0.333  0.667  0.500  1.0
  V  V6  1  0.333  0.667  0.250  1.0
  V  V7  1  0.667  0.333  0.750  1.0
  Se  Se8  1  0.333  0.331  0.370  1.0
  Se  Se9  1  0.669  0.002  0.370  1.0
  Se  Se10  1  0.998  0.667  0.370  1.0
  Se  Se11  1  0.331  0.333  0.630  1.0
  Se  Se12  1  0.002  0.669  0.630  1.0
  Se  Se13  1  0.667  0.998  0.630  1.0
  Se  Se14  1  0.667  0.669  0.870  1.0
  Se  Se15  1  0.331  0.998  0.870  1.0
  Se  Se16  1  0.002  0.333  0.870  1.0
  Se  Se17  1  0.669  0.667  0.130  1.0
  Se  Se18  1  0.998  0.331  0.130  1.0
  Se  Se19  1  0.333  0.002  0.130  1.0
[/CIF]
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