The material described by KNaNb4O12 crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1), one Na(1), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to two equivalent K(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Na(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNaNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   5.664
_cell_length_c   8.013
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.034
_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  0.000  0.000  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.000  0.500  0.751  1.0
  Nb  Nb3  1  0.000  0.500  0.249  1.0
  Nb  Nb4  1  0.500  0.000  0.751  1.0
  Nb  Nb5  1  0.500  0.000  0.249  1.0
  O  O6  1  0.251  0.251  0.751  1.0
  O  O7  1  0.251  0.251  0.249  1.0
  O  O8  1  0.749  0.749  0.751  1.0
  O  O9  1  0.749  0.749  0.249  1.0
  O  O10  1  0.749  0.251  0.751  1.0
  O  O11  1  0.749  0.251  0.249  1.0
  O  O12  1  0.251  0.749  0.751  1.0
  O  O13  1  0.251  0.749  0.249  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
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The material described by KNaNb4O12 crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Na(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Na(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form NaO12 cuboctahedra that share corners with four equivalent Na(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with two equivalent Na(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to one K(1), one Na(1), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to two equivalent K(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Na(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KNaNb4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.664
_cell_length_b   5.664
_cell_length_c   8.013
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   257.034
_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  0.000  0.000  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Nb  Nb2  1  0.000  0.500  0.751  1.0
  Nb  Nb3  1  0.000  0.500  0.249  1.0
  Nb  Nb4  1  0.500  0.000  0.751  1.0
  Nb  Nb5  1  0.500  0.000  0.249  1.0
  O  O6  1  0.251  0.251  0.751  1.0
  O  O7  1  0.251  0.251  0.249  1.0
  O  O8  1  0.749  0.749  0.751  1.0
  O  O9  1  0.749  0.749  0.249  1.0
  O  O10  1  0.749  0.251  0.751  1.0
  O  O11  1  0.749  0.251  0.249  1.0
  O  O12  1  0.251  0.749  0.751  1.0
  O  O13  1  0.251  0.749  0.249  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.000  0.500  0.000  1.0
  O  O16  1  0.500  0.000  0.500  1.0
  O  O17  1  0.500  0.000  0.000  1.0
[/CIF]
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