The crystal structure described by K3V(VO4)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent O(3), four equivalent O(2), and six equivalent O(1) atoms to form KO12 cuboctahedra that share edges with six equivalent K(1)O12 cuboctahedra, edges with six equivalent V(2)O4 tetrahedra, and faces with two equivalent V(1)O6 octahedra. In the second K site, K(2) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(3), and six equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(2)O4 tetrahedra and faces with two equivalent K(1)O12 cuboctahedra. In the second V site, V(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and edges with three equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(2), three equivalent K(1), and one V(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), three equivalent K(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), three equivalent K(2), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   5.638
_cell_length_c   7.378
_cell_angle_alpha   90.008
_cell_angle_beta   90.027
_cell_angle_gamma   119.994
_symmetry_Int_Tables_number   1
_cell_volume   203.124
_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  0.000  0.000  0.000  1.0
  K  K1  1  0.334  0.667  0.684  1.0
  K  K2  1  0.666  0.333  0.316  1.0
  O  O3  1  0.334  0.667  0.032  1.0
  O  O4  1  0.666  0.333  0.968  1.0
  O  O5  1  0.835  0.166  0.660  1.0
  O  O6  1  0.332  0.166  0.659  1.0
  O  O7  1  0.835  0.669  0.660  1.0
  O  O8  1  0.165  0.331  0.340  1.0
  O  O9  1  0.668  0.834  0.341  1.0
  O  O10  1  0.165  0.834  0.340  1.0
  V  V11  1  1.000  1.000  0.500  1.0
  V  V12  1  0.333  0.666  0.257  1.0
  V  V13  1  0.667  0.334  0.743  1.0
[/CIF]
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The crystal structure described by K3V(VO4)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent O(3), four equivalent O(2), and six equivalent O(1) atoms to form KO12 cuboctahedra that share edges with six equivalent K(1)O12 cuboctahedra, edges with six equivalent V(2)O4 tetrahedra, and faces with two equivalent V(1)O6 octahedra. In the second K site, K(2) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(3), and six equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent V(2)O4 tetrahedra and faces with two equivalent K(1)O12 cuboctahedra. In the second V site, V(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and edges with three equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 15-16°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(2), three equivalent K(1), and one V(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), three equivalent K(2), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one K(1), three equivalent K(2), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3V3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.638
_cell_length_b   5.638
_cell_length_c   7.378
_cell_angle_alpha   90.008
_cell_angle_beta   90.027
_cell_angle_gamma   119.994
_symmetry_Int_Tables_number   1
_cell_volume   203.124
_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  0.000  0.000  0.000  1.0
  K  K1  1  0.334  0.667  0.684  1.0
  K  K2  1  0.666  0.333  0.316  1.0
  O  O3  1  0.334  0.667  0.032  1.0
  O  O4  1  0.666  0.333  0.968  1.0
  O  O5  1  0.835  0.166  0.660  1.0
  O  O6  1  0.332  0.166  0.659  1.0
  O  O7  1  0.835  0.669  0.660  1.0
  O  O8  1  0.165  0.331  0.340  1.0
  O  O9  1  0.668  0.834  0.341  1.0
  O  O10  1  0.165  0.834  0.340  1.0
  V  V11  1  1.000  1.000  0.500  1.0
  V  V12  1  0.333  0.666  0.257  1.0
  V  V13  1  0.667  0.334  0.743  1.0
[/CIF]
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