The material described by KNbF6 crystallizes in the tetragonal P-4c2 space group. K(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. Nb(1) is bonded in an octahedral geometry to two equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted bent 150 degrees geometry to one K(1) and one Nb(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Nb(1) atom. is represented by the CIF card [CIF]
data_KNbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.353
_cell_length_b   5.353
_cell_length_c   10.060
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.290
_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  0.500  0.500  0.500  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.000  0.000  0.250  1.0
  Nb  Nb3  1  0.000  0.000  0.750  1.0
  F  F4  1  0.742  0.258  0.250  1.0
  F  F5  1  0.258  0.742  0.250  1.0
  F  F6  1  0.742  0.742  0.750  1.0
  F  F7  1  0.258  0.258  0.750  1.0
  F  F8  1  0.171  0.192  0.386  1.0
  F  F9  1  0.829  0.808  0.386  1.0
  F  F10  1  0.171  0.808  0.886  1.0
  F  F11  1  0.829  0.192  0.886  1.0
  F  F12  1  0.192  0.829  0.614  1.0
  F  F13  1  0.808  0.171  0.614  1.0
  F  F14  1  0.808  0.829  0.114  1.0
  F  F15  1  0.192  0.171  0.114  1.0
[/CIF]
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The material described by KNbF6 crystallizes in the tetragonal P-4c2 space group. K(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. Nb(1) is bonded in an octahedral geometry to two equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted bent 150 degrees geometry to one K(1) and one Nb(1) atom. In the second F site, F(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Nb(1) atom. is represented by the CIF card [CIF]
data_KNbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.353
_cell_length_b   5.353
_cell_length_c   10.060
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   288.290
_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  0.500  0.500  0.500  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.000  0.000  0.250  1.0
  Nb  Nb3  1  0.000  0.000  0.750  1.0
  F  F4  1  0.742  0.258  0.250  1.0
  F  F5  1  0.258  0.742  0.250  1.0
  F  F6  1  0.742  0.742  0.750  1.0
  F  F7  1  0.258  0.258  0.750  1.0
  F  F8  1  0.171  0.192  0.386  1.0
  F  F9  1  0.829  0.808  0.386  1.0
  F  F10  1  0.171  0.808  0.886  1.0
  F  F11  1  0.829  0.192  0.886  1.0
  F  F12  1  0.192  0.829  0.614  1.0
  F  F13  1  0.808  0.171  0.614  1.0
  F  F14  1  0.808  0.829  0.114  1.0
  F  F15  1  0.192  0.171  0.114  1.0
[/CIF]
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