The compound described by K2VOF4 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. In the second K site, K(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent F(1), two equivalent 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(3), one F(4), and two equivalent F(2) atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 12°. O(1) is bonded in a distorted single-bond geometry to two equivalent K(1), two equivalent K(2), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one V(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent K(1), two equivalent K(2), and one V(1) atom. is represented by the CIF card [CIF]
data_K2VOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.761
_cell_length_b   7.555
_cell_length_c   11.683
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.431
_cell_formula_units_Z   4
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  0.760  0.332  0.911  1.0
  K  K1  1  0.260  0.668  0.089  1.0
  K  K2  1  0.260  0.168  0.411  1.0
  K  K3  1  0.760  0.832  0.589  1.0
  K  K4  1  0.260  0.488  0.725  1.0
  K  K5  1  0.760  0.512  0.275  1.0
  K  K6  1  0.760  0.012  0.225  1.0
  K  K7  1  0.260  0.988  0.775  1.0
  V  V8  1  0.739  0.318  0.565  1.0
  V  V9  1  0.239  0.682  0.435  1.0
  V  V10  1  0.239  0.182  0.065  1.0
  V  V11  1  0.739  0.818  0.935  1.0
  O  O12  1  0.529  0.187  0.613  1.0
  O  O13  1  0.029  0.813  0.387  1.0
  O  O14  1  0.029  0.313  0.113  1.0
  O  O15  1  0.529  0.687  0.887  1.0
  F  F16  1  0.772  0.225  0.409  1.0
  F  F17  1  0.272  0.775  0.591  1.0
  F  F18  1  0.272  0.275  0.909  1.0
  F  F19  1  0.772  0.725  0.091  1.0
  F  F20  1  0.034  0.494  0.500  1.0
  F  F21  1  0.534  0.506  0.500  1.0
  F  F22  1  0.534  0.006  0.000  1.0
  F  F23  1  0.034  0.994  1.000  1.0
  F  F24  1  0.777  0.472  0.696  1.0
  F  F25  1  0.277  0.528  0.304  1.0
  F  F26  1  0.277  0.028  0.196  1.0
  F  F27  1  0.777  0.972  0.804  1.0
  F  F28  1  0.006  0.180  0.611  1.0
  F  F29  1  0.506  0.820  0.389  1.0
  F  F30  1  0.506  0.320  0.111  1.0
  F  F31  1  0.006  0.680  0.889  1.0
[/CIF]
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The compound described by K2VOF4 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms. In the second K site, K(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent F(1), two equivalent 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(3), one F(4), and two equivalent F(2) atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 12°. O(1) is bonded in a distorted single-bond geometry to two equivalent K(1), two equivalent K(2), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one V(1) atom. In the second F site, F(2) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent K(2), and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent K(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent K(1), two equivalent K(2), and one V(1) atom. is represented by the CIF card [CIF]
data_K2VOF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.761
_cell_length_b   7.555
_cell_length_c   11.683
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   508.431
_cell_formula_units_Z   4
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  0.760  0.332  0.911  1.0
  K  K1  1  0.260  0.668  0.089  1.0
  K  K2  1  0.260  0.168  0.411  1.0
  K  K3  1  0.760  0.832  0.589  1.0
  K  K4  1  0.260  0.488  0.725  1.0
  K  K5  1  0.760  0.512  0.275  1.0
  K  K6  1  0.760  0.012  0.225  1.0
  K  K7  1  0.260  0.988  0.775  1.0
  V  V8  1  0.739  0.318  0.565  1.0
  V  V9  1  0.239  0.682  0.435  1.0
  V  V10  1  0.239  0.182  0.065  1.0
  V  V11  1  0.739  0.818  0.935  1.0
  O  O12  1  0.529  0.187  0.613  1.0
  O  O13  1  0.029  0.813  0.387  1.0
  O  O14  1  0.029  0.313  0.113  1.0
  O  O15  1  0.529  0.687  0.887  1.0
  F  F16  1  0.772  0.225  0.409  1.0
  F  F17  1  0.272  0.775  0.591  1.0
  F  F18  1  0.272  0.275  0.909  1.0
  F  F19  1  0.772  0.725  0.091  1.0
  F  F20  1  0.034  0.494  0.500  1.0
  F  F21  1  0.534  0.506  0.500  1.0
  F  F22  1  0.534  0.006  0.000  1.0
  F  F23  1  0.034  0.994  1.000  1.0
  F  F24  1  0.777  0.472  0.696  1.0
  F  F25  1  0.277  0.528  0.304  1.0
  F  F26  1  0.277  0.028  0.196  1.0
  F  F27  1  0.777  0.972  0.804  1.0
  F  F28  1  0.006  0.180  0.611  1.0
  F  F29  1  0.506  0.820  0.389  1.0
  F  F30  1  0.506  0.320  0.111  1.0
  F  F31  1  0.006  0.680  0.889  1.0
[/CIF]
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