The material structure described by KNaNb2O6 crystallizes in the monoclinic Pm space group. K(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. Na(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and four equivalent O(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with four equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and faces with four equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent K(1), one Na(1), and two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Na(1), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to four equivalent K(1), one Nb(1), and one Nb(2) atom to form a mixture of distorted corner and edge-sharing OK4Nb2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to four equivalent Na(1), one Nb(1), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent Na(1), and two equivalent Nb(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Na(1), and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_KNaNb2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.003
_cell_length_b   4.084
_cell_length_c   8.163
_cell_angle_alpha   89.615
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.418
_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  0.500  0.486  0.244  1.0
  Na  Na1  1  0.500  0.506  0.752  1.0
  Nb  Nb2  1  0.000  0.999  0.996  1.0
  Nb  Nb3  1  0.000  0.998  0.502  1.0
  O  O4  1  0.500  0.960  0.485  1.0
  O  O5  1  0.500  0.960  0.975  1.0
  O  O6  1  0.000  0.968  0.230  1.0
  O  O7  1  0.000  0.958  0.733  1.0
  O  O8  1  0.000  0.463  0.488  1.0
  O  O9  1  0.000  0.463  0.976  1.0
[/CIF]
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The material structure described by KNaNb2O6 crystallizes in the monoclinic Pm space group. K(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. Na(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(5), two equivalent O(6), and four equivalent O(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), two equivalent O(2), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with four equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and faces with four equivalent K(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 7-12°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent K(1), one Na(1), and two equivalent Nb(2) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Na(1), and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded to four equivalent K(1), one Nb(1), and one Nb(2) atom to form a mixture of distorted corner and edge-sharing OK4Nb2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to four equivalent Na(1), one Nb(1), and one Nb(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to two equivalent K(1), two equivalent Na(1), and two equivalent Nb(2) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Na(1), and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_KNaNb2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.003
_cell_length_b   4.084
_cell_length_c   8.163
_cell_angle_alpha   89.615
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   133.418
_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  0.500  0.486  0.244  1.0
  Na  Na1  1  0.500  0.506  0.752  1.0
  Nb  Nb2  1  0.000  0.999  0.996  1.0
  Nb  Nb3  1  0.000  0.998  0.502  1.0
  O  O4  1  0.500  0.960  0.485  1.0
  O  O5  1  0.500  0.960  0.975  1.0
  O  O6  1  0.000  0.968  0.230  1.0
  O  O7  1  0.000  0.958  0.733  1.0
  O  O8  1  0.000  0.463  0.488  1.0
  O  O9  1  0.000  0.463  0.976  1.0
[/CIF]
.