The structure described by KV5Se8 crystallizes in the monoclinic C2/m space group. K(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 49°. 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 face, corner, and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. 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 face, corner, and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one K(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 K(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 K(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 Crystallographic Information File (CIF) [CIF]
data_KV5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.481
_cell_length_b   9.481
_cell_length_c   8.963
_cell_angle_alpha   75.792
_cell_angle_beta   75.792
_cell_angle_gamma   22.503
_symmetry_Int_Tables_number   1
_cell_volume   298.536
_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
  K  K0  1  0.500  0.500  0.000  1.0
  V  V1  1  0.000  0.000  0.500  1.0
  V  V2  1  0.349  0.349  0.480  1.0
  V  V3  1  0.287  0.287  0.850  1.0
  V  V4  1  0.713  0.713  0.150  1.0
  V  V5  1  0.651  0.651  0.520  1.0
  Se  Se6  1  0.426  0.426  0.667  1.0
  Se  Se7  1  0.915  0.915  0.315  1.0
  Se  Se8  1  0.838  0.838  0.988  1.0
  Se  Se9  1  0.761  0.761  0.658  1.0
  Se  Se10  1  0.239  0.239  0.342  1.0
  Se  Se11  1  0.162  0.162  0.012  1.0
  Se  Se12  1  0.085  0.085  0.685  1.0
  Se  Se13  1  0.574  0.574  0.333  1.0
[/CIF]
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The structure described by KV5Se8 crystallizes in the monoclinic C2/m space group. K(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 49°. 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 face, corner, and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. 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 face, corner, and edge-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one K(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 K(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 K(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 Crystallographic Information File (CIF) [CIF]
data_KV5Se8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.481
_cell_length_b   9.481
_cell_length_c   8.963
_cell_angle_alpha   75.792
_cell_angle_beta   75.792
_cell_angle_gamma   22.503
_symmetry_Int_Tables_number   1
_cell_volume   298.536
_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
  K  K0  1  0.500  0.500  0.000  1.0
  V  V1  1  0.000  0.000  0.500  1.0
  V  V2  1  0.349  0.349  0.480  1.0
  V  V3  1  0.287  0.287  0.850  1.0
  V  V4  1  0.713  0.713  0.150  1.0
  V  V5  1  0.651  0.651  0.520  1.0
  Se  Se6  1  0.426  0.426  0.667  1.0
  Se  Se7  1  0.915  0.915  0.315  1.0
  Se  Se8  1  0.838  0.838  0.988  1.0
  Se  Se9  1  0.761  0.761  0.658  1.0
  Se  Se10  1  0.239  0.239  0.342  1.0
  Se  Se11  1  0.162  0.162  0.012  1.0
  Se  Se12  1  0.085  0.085  0.685  1.0
  Se  Se13  1  0.574  0.574  0.333  1.0
[/CIF]
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