The material structure described by K2TaNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, faces with four equivalent Ta(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and faces with eight equivalent K(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with eight equivalent K(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent K(1), one Ta(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded to four equivalent K(1) and two equivalent Nb(1) atoms to form a mixture of distorted corner, edge, and face-sharing OK4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_K2TaNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   4.052
_cell_length_c   8.100
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.957
_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  0.500  0.251  1.0
  K  K1  1  0.500  0.500  0.749  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.000  0.000  0.248  1.0
  O  O5  1  0.000  0.000  0.752  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by K2TaNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with twelve equivalent K(1)O12 cuboctahedra, faces with six equivalent K(1)O12 cuboctahedra, faces with four equivalent Ta(1)O6 octahedra, and faces with four equivalent Nb(1)O6 octahedra. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and faces with eight equivalent K(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Nb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and faces with eight equivalent K(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent K(1), one Ta(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent K(1) and two equivalent Ta(1) atoms. In the third O site, O(3) is bonded to four equivalent K(1) and two equivalent Nb(1) atoms to form a mixture of distorted corner, edge, and face-sharing OK4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_K2TaNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   4.052
_cell_length_c   8.100
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   132.957
_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  0.500  0.251  1.0
  K  K1  1  0.500  0.500  0.749  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Nb  Nb3  1  0.000  0.000  0.500  1.0
  O  O4  1  0.000  0.000  0.248  1.0
  O  O5  1  0.000  0.000  0.752  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.500  1.0
  O  O9  1  0.500  0.000  0.500  1.0
[/CIF]
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