The structure described by K3ScV2O8 crystallizes in the trigonal P-3m1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to one O(1) and nine equivalent O(2) atoms. In the second K site, K(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted KO12 cuboctahedra that share edges with six equivalent K(2)O12 cuboctahedra, edges with six equivalent V(1)O4 tetrahedra, and faces with two equivalent Sc(1)O6 octahedra. Sc(1) is bonded to six equivalent O(2) atoms to form ScO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and faces with two equivalent K(2)O12 cuboctahedra. V(1) is bonded to one O(1) and three equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and edges with three equivalent K(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1), three equivalent K(2), and one V(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(2), three equivalent K(1), one Sc(1), and one V(1) atom. is represented by the CIF card [CIF]
data_K3ScV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.834
_cell_length_b   5.834
_cell_length_c   7.487
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   220.674
_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  0.333  0.667  0.676  1.0
  K  K1  1  0.667  0.333  0.324  1.0
  K  K2  1  0.000  0.000  0.000  1.0
  Sc  Sc3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.333  0.667  0.246  1.0
  V  V5  1  0.667  0.333  0.754  1.0
  O  O6  1  0.333  0.667  0.022  1.0
  O  O7  1  0.667  0.333  0.978  1.0
  O  O8  1  0.170  0.830  0.330  1.0
  O  O9  1  0.830  0.170  0.670  1.0
  O  O10  1  0.170  0.339  0.330  1.0
  O  O11  1  0.830  0.661  0.670  1.0
  O  O12  1  0.661  0.830  0.330  1.0
  O  O13  1  0.339  0.170  0.670  1.0
[/CIF]
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The structure described by K3ScV2O8 crystallizes in the trigonal P-3m1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to one O(1) and nine equivalent O(2) atoms. In the second K site, K(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted KO12 cuboctahedra that share edges with six equivalent K(2)O12 cuboctahedra, edges with six equivalent V(1)O4 tetrahedra, and faces with two equivalent Sc(1)O6 octahedra. Sc(1) is bonded to six equivalent O(2) atoms to form ScO6 octahedra that share corners with six equivalent V(1)O4 tetrahedra and faces with two equivalent K(2)O12 cuboctahedra. V(1) is bonded to one O(1) and three equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra and edges with three equivalent K(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1), three equivalent K(2), and one V(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(2), three equivalent K(1), one Sc(1), and one V(1) atom. is represented by the CIF card [CIF]
data_K3ScV2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.834
_cell_length_b   5.834
_cell_length_c   7.487
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   220.674
_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  0.333  0.667  0.676  1.0
  K  K1  1  0.667  0.333  0.324  1.0
  K  K2  1  0.000  0.000  0.000  1.0
  Sc  Sc3  1  0.000  0.000  0.500  1.0
  V  V4  1  0.333  0.667  0.246  1.0
  V  V5  1  0.667  0.333  0.754  1.0
  O  O6  1  0.333  0.667  0.022  1.0
  O  O7  1  0.667  0.333  0.978  1.0
  O  O8  1  0.170  0.830  0.330  1.0
  O  O9  1  0.830  0.170  0.670  1.0
  O  O10  1  0.170  0.339  0.330  1.0
  O  O11  1  0.830  0.661  0.670  1.0
  O  O12  1  0.661  0.830  0.330  1.0
  O  O13  1  0.339  0.170  0.670  1.0
[/CIF]
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