The structure described by CsV5Se8 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Se(1), four equivalent Se(2), and four equivalent Se(3) atoms. 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 corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second V site, V(2) is bonded to one Se(1), two equivalent Se(2), and three equivalent Se(4) atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third V site, V(3) is bonded to one Se(1), two equivalent Se(4), and three equivalent Se(3) atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Cs(1), one V(2), one V(3), and two equivalent V(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one V(1), and two equivalent V(2) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1) and three equivalent V(3) atoms. In the fourth Se site, Se(4) is bonded to two equivalent V(3) and three equivalent V(2) atoms to form distorted edge-sharing SeV5 trigonal bipyramids. is represented by the CIF file [CIF]
data_CsV5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.690
_cell_length_b   9.270
_cell_length_c   9.538
_cell_angle_alpha   103.300
_cell_angle_beta   101.031
_cell_angle_gamma   90.032
_symmetry_Int_Tables_number   1
_cell_volume   311.313
_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
  Cs  Cs0  1  0.500  0.500  0.000  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.345  0.004  0.695  1.0
  V  V3  1  0.655  0.996  0.305  1.0
  V  V4  1  0.293  0.663  0.587  1.0
  V  V5  1  0.707  0.336  0.413  1.0
  Se  Se6  1  0.571  0.168  0.142  1.0
  Se  Se7  1  0.429  0.832  0.858  1.0
  Se  Se8  1  0.091  0.833  0.180  1.0
  Se  Se9  1  0.909  0.167  0.820  1.0
  Se  Se10  1  0.169  0.490  0.336  1.0
  Se  Se11  1  0.831  0.510  0.664  1.0
  Se  Se12  1  0.240  0.152  0.479  1.0
  Se  Se13  1  0.759  0.848  0.521  1.0
[/CIF]
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The structure described by CsV5Se8 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent Se(1), four equivalent Se(2), and four equivalent Se(3) atoms. 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 corner and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second V site, V(2) is bonded to one Se(1), two equivalent Se(2), and three equivalent Se(4) atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. In the third V site, V(3) is bonded to one Se(1), two equivalent Se(4), and three equivalent Se(3) atoms to form a mixture of corner, edge, and face-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Cs(1), one V(2), one V(3), and two equivalent V(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one V(1), and two equivalent V(2) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Cs(1) and three equivalent V(3) atoms. In the fourth Se site, Se(4) is bonded to two equivalent V(3) and three equivalent V(2) atoms to form distorted edge-sharing SeV5 trigonal bipyramids. is represented by the CIF file [CIF]
data_CsV5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.690
_cell_length_b   9.270
_cell_length_c   9.538
_cell_angle_alpha   103.300
_cell_angle_beta   101.031
_cell_angle_gamma   90.032
_symmetry_Int_Tables_number   1
_cell_volume   311.313
_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
  Cs  Cs0  1  0.500  0.500  0.000  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  V  V2  1  0.345  0.004  0.695  1.0
  V  V3  1  0.655  0.996  0.305  1.0
  V  V4  1  0.293  0.663  0.587  1.0
  V  V5  1  0.707  0.336  0.413  1.0
  Se  Se6  1  0.571  0.168  0.142  1.0
  Se  Se7  1  0.429  0.832  0.858  1.0
  Se  Se8  1  0.091  0.833  0.180  1.0
  Se  Se9  1  0.909  0.167  0.820  1.0
  Se  Se10  1  0.169  0.490  0.336  1.0
  Se  Se11  1  0.831  0.510  0.664  1.0
  Se  Se12  1  0.240  0.152  0.479  1.0
  Se  Se13  1  0.759  0.848  0.521  1.0
[/CIF]
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