The material structure described by K3VSe4 crystallizes in the tetragonal I-42m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent Se(1) atoms to form distorted KSe4 trigonal pyramids that share corners with four equivalent V(1)Se4 tetrahedra and corners with eight equivalent K(2)Se4 tetrahedra. In the second K site, K(2) is bonded to four equivalent Se(1) atoms to form KSe4 tetrahedra that share corners with four equivalent K(2)Se4 tetrahedra, corners with four equivalent V(1)Se4 tetrahedra, and corners with four equivalent K(1)Se4 trigonal pyramids. V(1) is bonded to four equivalent Se(1) atoms to form VSe4 tetrahedra that share corners with eight equivalent K(2)Se4 tetrahedra and corners with four equivalent K(1)Se4 trigonal pyramids. Se(1) is bonded to one K(1), two equivalent K(2), and one V(1) atom to form distorted corner-sharing SeK3V trigonal pyramids. is represented by the CIF card [CIF]
data_K3VSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.164
_cell_length_b   8.164
_cell_length_c   8.164
_cell_angle_alpha   129.170
_cell_angle_beta   129.170
_cell_angle_gamma   74.737
_symmetry_Int_Tables_number   1
_cell_volume   318.639
_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
  K  K1  1  0.750  0.250  0.500  1.0
  K  K2  1  0.250  0.750  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.289  0.910  0.000  1.0
  Se  Se5  1  0.910  0.289  0.000  1.0
  Se  Se6  1  0.711  0.711  0.621  1.0
  Se  Se7  1  0.090  0.090  0.379  1.0
[/CIF]
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The material structure described by K3VSe4 crystallizes in the tetragonal I-42m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to four equivalent Se(1) atoms to form distorted KSe4 trigonal pyramids that share corners with four equivalent V(1)Se4 tetrahedra and corners with eight equivalent K(2)Se4 tetrahedra. In the second K site, K(2) is bonded to four equivalent Se(1) atoms to form KSe4 tetrahedra that share corners with four equivalent K(2)Se4 tetrahedra, corners with four equivalent V(1)Se4 tetrahedra, and corners with four equivalent K(1)Se4 trigonal pyramids. V(1) is bonded to four equivalent Se(1) atoms to form VSe4 tetrahedra that share corners with eight equivalent K(2)Se4 tetrahedra and corners with four equivalent K(1)Se4 trigonal pyramids. Se(1) is bonded to one K(1), two equivalent K(2), and one V(1) atom to form distorted corner-sharing SeK3V trigonal pyramids. is represented by the CIF card [CIF]
data_K3VSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.164
_cell_length_b   8.164
_cell_length_c   8.164
_cell_angle_alpha   129.170
_cell_angle_beta   129.170
_cell_angle_gamma   74.737
_symmetry_Int_Tables_number   1
_cell_volume   318.639
_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
  K  K1  1  0.750  0.250  0.500  1.0
  K  K2  1  0.250  0.750  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.289  0.910  0.000  1.0
  Se  Se5  1  0.910  0.289  0.000  1.0
  Se  Se6  1  0.711  0.711  0.621  1.0
  Se  Se7  1  0.090  0.090  0.379  1.0
[/CIF]
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