The structure described by K2NbO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent F(1) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to four equivalent O(1), four equivalent O(2), and one F(1) atom. Nb(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to one K(1), four equivalent K(2), and one Nb(1) atom to form distorted OK5Nb octahedra that share  a cornercorner with one F(1)K5Nb octahedra, corners with four equivalent O(2)K5Nb octahedra, edges with four equivalent O(2)K5Nb octahedra, and edges with four equivalent F(1)K5Nb octahedra. The corner-sharing octahedral tilt angles range from 0-6°. F(1) is bonded to one K(2), four equivalent K(1), and one Nb(1) atom to form FK5Nb octahedra that share  a cornercorner with one O(2)K5Nb octahedra, corners with four equivalent F(1)K5Nb octahedra, edges with four equivalent O(2)K5Nb octahedra, and edges with four equivalent F(1)K5Nb octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_K2NbO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.525
_cell_length_b   7.525
_cell_length_c   7.525
_cell_angle_alpha   149.065
_cell_angle_beta   149.065
_cell_angle_gamma   44.315
_symmetry_Int_Tables_number   1
_cell_volume   112.292
_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  0.651  0.651  0.000  1.0
  K  K1  1  0.344  0.344  0.000  1.0
  Nb  Nb2  1  0.987  0.987  0.000  1.0
  O  O3  1  0.504  0.004  0.500  1.0
  O  O4  1  0.004  0.504  0.500  1.0
  O  O5  1  0.855  0.855  0.000  1.0
  F  F6  1  0.155  0.155  0.000  1.0
[/CIF]
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The structure described by K2NbO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent F(1) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to four equivalent O(1), four equivalent O(2), and one F(1) atom. Nb(1) is bonded to one O(2), four equivalent O(1), and one F(1) atom to form corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles are 13°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent K(1), two equivalent K(2), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to one K(1), four equivalent K(2), and one Nb(1) atom to form distorted OK5Nb octahedra that share  a cornercorner with one F(1)K5Nb octahedra, corners with four equivalent O(2)K5Nb octahedra, edges with four equivalent O(2)K5Nb octahedra, and edges with four equivalent F(1)K5Nb octahedra. The corner-sharing octahedral tilt angles range from 0-6°. F(1) is bonded to one K(2), four equivalent K(1), and one Nb(1) atom to form FK5Nb octahedra that share  a cornercorner with one O(2)K5Nb octahedra, corners with four equivalent F(1)K5Nb octahedra, edges with four equivalent O(2)K5Nb octahedra, and edges with four equivalent F(1)K5Nb octahedra. The corner-sharing octahedral tilt angles range from 0-2°. is represented by the CIF file [CIF]
data_K2NbO3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.525
_cell_length_b   7.525
_cell_length_c   7.525
_cell_angle_alpha   149.065
_cell_angle_beta   149.065
_cell_angle_gamma   44.315
_symmetry_Int_Tables_number   1
_cell_volume   112.292
_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  0.651  0.651  0.000  1.0
  K  K1  1  0.344  0.344  0.000  1.0
  Nb  Nb2  1  0.987  0.987  0.000  1.0
  O  O3  1  0.504  0.004  0.500  1.0
  O  O4  1  0.004  0.504  0.500  1.0
  O  O5  1  0.855  0.855  0.000  1.0
  F  F6  1  0.155  0.155  0.000  1.0
[/CIF]
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