The material described by K2NbO3F5 crystallizes in the monoclinic C2 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. In the second K site, K(2) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. In the third K site, K(3) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Nb(1) is bonded in a pentagonal bipyramidal geometry to one O(1), one O(2), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one O(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one O(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one O(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent K(1) and one O(3) atom. There are five inequivalent F sites. In the first F site, F(5) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. In the third F site, F(2) is bonded in a 2-coordinate geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. In the fourth F site, F(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. In the fifth F site, F(4) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. is represented by the CIF file [CIF]
data_K2NbO3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.410
_cell_length_b   6.410
_cell_length_c   9.677
_cell_angle_alpha   86.762
_cell_angle_beta   86.762
_cell_angle_gamma   87.839
_symmetry_Int_Tables_number   1
_cell_volume   396.098
_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  0.264  0.276  0.216  1.0
  K  K1  1  0.724  0.736  0.784  1.0
  K  K2  1  0.755  0.245  0.500  1.0
  K  K3  1  0.238  0.762  0.500  1.0
  Nb  Nb4  1  0.770  0.782  0.270  1.0
  Nb  Nb5  1  0.218  0.230  0.730  1.0
  O  O6  1  0.686  0.862  0.080  1.0
  O  O7  1  0.138  0.314  0.920  1.0
  O  O8  1  0.858  0.705  0.081  1.0
  O  O9  1  0.295  0.142  0.919  1.0
  O  O10  1  0.575  0.425  0.000  1.0
  O  O11  1  0.435  0.565  0.000  1.0
  F  F12  1  0.566  0.559  0.316  1.0
  F  F13  1  0.441  0.434  0.684  1.0
  F  F14  1  0.970  0.011  0.273  1.0
  F  F15  1  0.989  0.030  0.727  1.0
  F  F16  1  0.781  0.796  0.481  1.0
  F  F17  1  0.204  0.219  0.519  1.0
  F  F18  1  0.534  0.993  0.313  1.0
  F  F19  1  0.007  0.466  0.687  1.0
  F  F20  1  0.004  0.570  0.312  1.0
  F  F21  1  0.430  0.996  0.688  1.0
[/CIF]
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The material described by K2NbO3F5 crystallizes in the monoclinic C2 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. In the second K site, K(2) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. In the third K site, K(3) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Nb(1) is bonded in a pentagonal bipyramidal geometry to one O(1), one O(2), one F(1), one F(2), one F(3), one F(4), and one F(5) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one O(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Nb(1), and one O(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent K(1) and one O(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent K(1) and one O(3) atom. There are five inequivalent F sites. In the first F site, F(5) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. In the third F site, F(2) is bonded in a 2-coordinate geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. In the fourth F site, F(3) is bonded in a distorted single-bond geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. In the fifth F site, F(4) is bonded in a 4-coordinate geometry to one K(1), one K(2), one K(3), and one Nb(1) atom. is represented by the CIF file [CIF]
data_K2NbO3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.410
_cell_length_b   6.410
_cell_length_c   9.677
_cell_angle_alpha   86.762
_cell_angle_beta   86.762
_cell_angle_gamma   87.839
_symmetry_Int_Tables_number   1
_cell_volume   396.098
_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  0.264  0.276  0.216  1.0
  K  K1  1  0.724  0.736  0.784  1.0
  K  K2  1  0.755  0.245  0.500  1.0
  K  K3  1  0.238  0.762  0.500  1.0
  Nb  Nb4  1  0.770  0.782  0.270  1.0
  Nb  Nb5  1  0.218  0.230  0.730  1.0
  O  O6  1  0.686  0.862  0.080  1.0
  O  O7  1  0.138  0.314  0.920  1.0
  O  O8  1  0.858  0.705  0.081  1.0
  O  O9  1  0.295  0.142  0.919  1.0
  O  O10  1  0.575  0.425  0.000  1.0
  O  O11  1  0.435  0.565  0.000  1.0
  F  F12  1  0.566  0.559  0.316  1.0
  F  F13  1  0.441  0.434  0.684  1.0
  F  F14  1  0.970  0.011  0.273  1.0
  F  F15  1  0.989  0.030  0.727  1.0
  F  F16  1  0.781  0.796  0.481  1.0
  F  F17  1  0.204  0.219  0.519  1.0
  F  F18  1  0.534  0.993  0.313  1.0
  F  F19  1  0.007  0.466  0.687  1.0
  F  F20  1  0.004  0.570  0.312  1.0
  F  F21  1  0.430  0.996  0.688  1.0
[/CIF]
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