The compound described by KV3(SeO6)2 crystallizes in the hexagonal P6_3 space group. K(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one Se(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1), one V(1), and one Se(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KV3(SeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.159
_cell_length_b   7.159
_cell_length_c   11.932
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   529.550
_cell_formula_units_Z   2
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  0.333  0.667  0.949  1.0
  K  K1  1  0.667  0.333  0.449  1.0
  V  V2  1  0.793  0.127  0.784  1.0
  V  V3  1  0.667  0.793  0.284  1.0
  V  V4  1  0.127  0.333  0.284  1.0
  V  V5  1  0.873  0.667  0.784  1.0
  V  V6  1  0.333  0.207  0.784  1.0
  V  V7  1  0.207  0.873  0.284  1.0
  Se  Se8  1  0.333  0.667  0.506  1.0
  Se  Se9  1  0.667  0.333  0.006  1.0
  Se  Se10  1  0.000  0.000  0.066  1.0
  Se  Se11  1  0.000  0.000  0.566  1.0
  O  O12  1  0.801  0.213  0.945  1.0
  O  O13  1  0.587  0.801  0.445  1.0
  O  O14  1  0.213  0.413  0.445  1.0
  O  O15  1  0.787  0.587  0.945  1.0
  O  O16  1  0.413  0.199  0.945  1.0
  O  O17  1  0.199  0.787  0.445  1.0
  O  O18  1  0.878  0.132  0.628  1.0
  O  O19  1  0.746  0.878  0.128  1.0
  O  O20  1  0.132  0.254  0.128  1.0
  O  O21  1  0.868  0.746  0.628  1.0
  O  O22  1  0.254  0.122  0.628  1.0
  O  O23  1  0.122  0.868  0.128  1.0
  O  O24  1  0.748  0.874  0.815  1.0
  O  O25  1  0.873  0.748  0.315  1.0
  O  O26  1  0.874  0.127  0.315  1.0
  O  O27  1  0.126  0.873  0.815  1.0
  O  O28  1  0.127  0.252  0.815  1.0
  O  O29  1  0.252  0.126  0.315  1.0
  O  O30  1  0.541  0.083  0.759  1.0
  O  O31  1  0.458  0.541  0.259  1.0
  O  O32  1  0.083  0.542  0.259  1.0
  O  O33  1  0.917  0.458  0.759  1.0
  O  O34  1  0.542  0.459  0.759  1.0
  O  O35  1  0.459  0.917  0.259  1.0
[/CIF]
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The compound described by KV3(SeO6)2 crystallizes in the hexagonal P6_3 space group. K(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(3) atoms. V(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 36-39°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to three equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one Se(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one K(1), one V(1), and one Se(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KV3(SeO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.159
_cell_length_b   7.159
_cell_length_c   11.932
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   529.550
_cell_formula_units_Z   2
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  0.333  0.667  0.949  1.0
  K  K1  1  0.667  0.333  0.449  1.0
  V  V2  1  0.793  0.127  0.784  1.0
  V  V3  1  0.667  0.793  0.284  1.0
  V  V4  1  0.127  0.333  0.284  1.0
  V  V5  1  0.873  0.667  0.784  1.0
  V  V6  1  0.333  0.207  0.784  1.0
  V  V7  1  0.207  0.873  0.284  1.0
  Se  Se8  1  0.333  0.667  0.506  1.0
  Se  Se9  1  0.667  0.333  0.006  1.0
  Se  Se10  1  0.000  0.000  0.066  1.0
  Se  Se11  1  0.000  0.000  0.566  1.0
  O  O12  1  0.801  0.213  0.945  1.0
  O  O13  1  0.587  0.801  0.445  1.0
  O  O14  1  0.213  0.413  0.445  1.0
  O  O15  1  0.787  0.587  0.945  1.0
  O  O16  1  0.413  0.199  0.945  1.0
  O  O17  1  0.199  0.787  0.445  1.0
  O  O18  1  0.878  0.132  0.628  1.0
  O  O19  1  0.746  0.878  0.128  1.0
  O  O20  1  0.132  0.254  0.128  1.0
  O  O21  1  0.868  0.746  0.628  1.0
  O  O22  1  0.254  0.122  0.628  1.0
  O  O23  1  0.122  0.868  0.128  1.0
  O  O24  1  0.748  0.874  0.815  1.0
  O  O25  1  0.873  0.748  0.315  1.0
  O  O26  1  0.874  0.127  0.315  1.0
  O  O27  1  0.126  0.873  0.815  1.0
  O  O28  1  0.127  0.252  0.815  1.0
  O  O29  1  0.252  0.126  0.315  1.0
  O  O30  1  0.541  0.083  0.759  1.0
  O  O31  1  0.458  0.541  0.259  1.0
  O  O32  1  0.083  0.542  0.259  1.0
  O  O33  1  0.917  0.458  0.759  1.0
  O  O34  1  0.542  0.459  0.759  1.0
  O  O35  1  0.459  0.917  0.259  1.0
[/CIF]
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