The material structure described by KVOF3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to two equivalent O(1), one F(2), two equivalent F(4), and four equivalent F(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent O(1), one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), and two equivalent F(4) atoms to form a mixture of distorted corner and edge-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 27-43°. O(1) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(3) is bonded in a distorted single-bond geometry to one K(2), two equivalent K(1), and one V(1) atom. In the second F site, F(4) is bonded to one K(1), one K(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing FK2V2 tetrahedra. In the third F site, F(1) is bonded in a distorted bent 150 degrees geometry to one K(2) and two equivalent V(1) atoms. In the fourth F site, F(2) is bonded in a 4-coordinate geometry to one K(1), one K(2), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_KVOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.360
_cell_length_b   7.681
_cell_length_c   13.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   759.163
_cell_formula_units_Z   8
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  0.409  0.250  0.103  1.0
  K  K1  1  0.909  0.250  0.397  1.0
  K  K2  1  0.591  0.750  0.897  1.0
  K  K3  1  0.091  0.750  0.603  1.0
  K  K4  1  0.674  0.250  0.855  1.0
  K  K5  1  0.174  0.250  0.645  1.0
  K  K6  1  0.326  0.750  0.145  1.0
  K  K7  1  0.826  0.750  0.355  1.0
  V  V8  1  0.136  0.996  0.897  1.0
  V  V9  1  0.636  0.504  0.603  1.0
  V  V10  1  0.864  0.496  0.103  1.0
  V  V11  1  0.364  0.004  0.397  1.0
  V  V12  1  0.864  0.004  0.103  1.0
  V  V13  1  0.364  0.496  0.397  1.0
  V  V14  1  0.136  0.504  0.897  1.0
  V  V15  1  0.636  0.996  0.603  1.0
  O  O16  1  0.119  0.958  0.777  1.0
  O  O17  1  0.619  0.542  0.723  1.0
  O  O18  1  0.881  0.458  0.223  1.0
  O  O19  1  0.381  0.042  0.277  1.0
  O  O20  1  0.881  0.042  0.223  1.0
  O  O21  1  0.381  0.458  0.277  1.0
  O  O22  1  0.119  0.542  0.777  1.0
  O  O23  1  0.619  0.958  0.723  1.0
  F  F24  1  0.073  0.250  0.888  1.0
  F  F25  1  0.573  0.250  0.612  1.0
  F  F26  1  0.927  0.750  0.112  1.0
  F  F27  1  0.427  0.750  0.388  1.0
  F  F28  1  0.199  0.750  0.940  1.0
  F  F29  1  0.699  0.750  0.560  1.0
  F  F30  1  0.801  0.250  0.060  1.0
  F  F31  1  0.301  0.250  0.440  1.0
  F  F32  1  0.385  0.052  0.916  1.0
  F  F33  1  0.885  0.448  0.584  1.0
  F  F34  1  0.615  0.552  0.084  1.0
  F  F35  1  0.115  0.948  0.416  1.0
  F  F36  1  0.615  0.948  0.084  1.0
  F  F37  1  0.115  0.552  0.416  1.0
  F  F38  1  0.385  0.448  0.916  1.0
  F  F39  1  0.885  0.052  0.584  1.0
  F  F40  1  0.877  0.964  0.940  1.0
  F  F41  1  0.377  0.536  0.560  1.0
  F  F42  1  0.123  0.464  0.060  1.0
  F  F43  1  0.623  0.036  0.440  1.0
  F  F44  1  0.123  0.036  0.060  1.0
  F  F45  1  0.623  0.464  0.440  1.0
  F  F46  1  0.877  0.536  0.940  1.0
  F  F47  1  0.377  0.964  0.560  1.0
[/CIF]
.
The material structure described by KVOF3 crystallizes in the orthorhombic Pnma space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to two equivalent O(1), one F(2), two equivalent F(4), and four equivalent F(3) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent O(1), one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), and two equivalent F(4) atoms to form a mixture of distorted corner and edge-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 27-43°. O(1) is bonded in a distorted single-bond geometry to one K(1), one K(2), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(3) is bonded in a distorted single-bond geometry to one K(2), two equivalent K(1), and one V(1) atom. In the second F site, F(4) is bonded to one K(1), one K(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing FK2V2 tetrahedra. In the third F site, F(1) is bonded in a distorted bent 150 degrees geometry to one K(2) and two equivalent V(1) atoms. In the fourth F site, F(2) is bonded in a 4-coordinate geometry to one K(1), one K(2), and two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_KVOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.360
_cell_length_b   7.681
_cell_length_c   13.429
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   759.163
_cell_formula_units_Z   8
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  0.409  0.250  0.103  1.0
  K  K1  1  0.909  0.250  0.397  1.0
  K  K2  1  0.591  0.750  0.897  1.0
  K  K3  1  0.091  0.750  0.603  1.0
  K  K4  1  0.674  0.250  0.855  1.0
  K  K5  1  0.174  0.250  0.645  1.0
  K  K6  1  0.326  0.750  0.145  1.0
  K  K7  1  0.826  0.750  0.355  1.0
  V  V8  1  0.136  0.996  0.897  1.0
  V  V9  1  0.636  0.504  0.603  1.0
  V  V10  1  0.864  0.496  0.103  1.0
  V  V11  1  0.364  0.004  0.397  1.0
  V  V12  1  0.864  0.004  0.103  1.0
  V  V13  1  0.364  0.496  0.397  1.0
  V  V14  1  0.136  0.504  0.897  1.0
  V  V15  1  0.636  0.996  0.603  1.0
  O  O16  1  0.119  0.958  0.777  1.0
  O  O17  1  0.619  0.542  0.723  1.0
  O  O18  1  0.881  0.458  0.223  1.0
  O  O19  1  0.381  0.042  0.277  1.0
  O  O20  1  0.881  0.042  0.223  1.0
  O  O21  1  0.381  0.458  0.277  1.0
  O  O22  1  0.119  0.542  0.777  1.0
  O  O23  1  0.619  0.958  0.723  1.0
  F  F24  1  0.073  0.250  0.888  1.0
  F  F25  1  0.573  0.250  0.612  1.0
  F  F26  1  0.927  0.750  0.112  1.0
  F  F27  1  0.427  0.750  0.388  1.0
  F  F28  1  0.199  0.750  0.940  1.0
  F  F29  1  0.699  0.750  0.560  1.0
  F  F30  1  0.801  0.250  0.060  1.0
  F  F31  1  0.301  0.250  0.440  1.0
  F  F32  1  0.385  0.052  0.916  1.0
  F  F33  1  0.885  0.448  0.584  1.0
  F  F34  1  0.615  0.552  0.084  1.0
  F  F35  1  0.115  0.948  0.416  1.0
  F  F36  1  0.615  0.948  0.084  1.0
  F  F37  1  0.115  0.552  0.416  1.0
  F  F38  1  0.385  0.448  0.916  1.0
  F  F39  1  0.885  0.052  0.584  1.0
  F  F40  1  0.877  0.964  0.940  1.0
  F  F41  1  0.377  0.536  0.560  1.0
  F  F42  1  0.123  0.464  0.060  1.0
  F  F43  1  0.623  0.036  0.440  1.0
  F  F44  1  0.123  0.036  0.060  1.0
  F  F45  1  0.623  0.464  0.440  1.0
  F  F46  1  0.877  0.536  0.940  1.0
  F  F47  1  0.377  0.964  0.560  1.0
[/CIF]
.