The crystal structure described by V5Se8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of face and corner-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second V site, V(2) is bonded to one Se(2), one Se(3), and four equivalent Se(1) atoms to form a mixture of face, corner, and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the third V site, V(3) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), and two equivalent V(2) atoms. In the second Se site, Se(2) is bonded to one V(1), one V(2), and two equivalent V(3) atoms to form a mixture of corner and edge-sharing SeV4 trigonal pyramids. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(3) atoms. is represented by the CIF file [CIF]
data_V5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.941
_cell_length_b   6.941
_cell_length_c   7.124
_cell_angle_alpha   103.336
_cell_angle_beta   106.186
_cell_angle_gamma   118.535
_symmetry_Int_Tables_number   1
_cell_volume   261.284
_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
  V  V0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.748  0.259  0.008  1.0
  V  V2  1  0.252  0.741  0.992  1.0
  V  V3  1  0.220  0.720  0.500  1.0
  V  V4  1  0.780  0.280  0.500  1.0
  Se  Se5  1  0.717  0.964  0.172  1.0
  Se  Se6  1  0.283  0.036  0.828  1.0
  Se  Se7  1  0.792  0.545  0.828  1.0
  Se  Se8  1  0.208  0.455  0.172  1.0
  Se  Se9  1  0.303  0.029  0.332  1.0
  Se  Se10  1  0.697  0.971  0.668  1.0
  Se  Se11  1  0.781  0.549  0.330  1.0
  Se  Se12  1  0.219  0.451  0.670  1.0
[/CIF]
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The crystal structure described by V5Se8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of face and corner-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second V site, V(2) is bonded to one Se(2), one Se(3), and four equivalent Se(1) atoms to form a mixture of face, corner, and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the third V site, V(3) is bonded to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms to form a mixture of corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one V(1), one V(3), and two equivalent V(2) atoms. In the second Se site, Se(2) is bonded to one V(1), one V(2), and two equivalent V(3) atoms to form a mixture of corner and edge-sharing SeV4 trigonal pyramids. In the third Se site, Se(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(3) atoms. is represented by the CIF file [CIF]
data_V5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.941
_cell_length_b   6.941
_cell_length_c   7.124
_cell_angle_alpha   103.336
_cell_angle_beta   106.186
_cell_angle_gamma   118.535
_symmetry_Int_Tables_number   1
_cell_volume   261.284
_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
  V  V0  1  0.000  0.000  0.000  1.0
  V  V1  1  0.748  0.259  0.008  1.0
  V  V2  1  0.252  0.741  0.992  1.0
  V  V3  1  0.220  0.720  0.500  1.0
  V  V4  1  0.780  0.280  0.500  1.0
  Se  Se5  1  0.717  0.964  0.172  1.0
  Se  Se6  1  0.283  0.036  0.828  1.0
  Se  Se7  1  0.792  0.545  0.828  1.0
  Se  Se8  1  0.208  0.455  0.172  1.0
  Se  Se9  1  0.303  0.029  0.332  1.0
  Se  Se10  1  0.697  0.971  0.668  1.0
  Se  Se11  1  0.781  0.549  0.330  1.0
  Se  Se12  1  0.219  0.451  0.670  1.0
[/CIF]
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