The crystal structure described by KTaWO6 crystallizes in the orthorhombic Ima2 space group. K(1) is bonded in a hexagonal planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. W(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Ta(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Ta(1), and one W(1) atom. is represented by the CIF card [CIF]
data_KTaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.468
_cell_length_b   7.468
_cell_length_c   7.468
_cell_angle_alpha   120.191
_cell_angle_beta   119.682
_cell_angle_gamma   90.111
_symmetry_Int_Tables_number   1
_cell_volume   294.750
_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  0.018  0.049  0.532  1.0
  K  K1  1  0.982  0.514  0.032  1.0
  Ta  Ta2  1  0.500  0.998  0.498  1.0
  Ta  Ta3  1  0.000  0.998  0.998  1.0
  W  W4  1  0.500  0.497  0.498  1.0
  W  W5  1  0.500  0.998  0.998  1.0
  O  O6  1  0.186  0.938  0.252  1.0
  O  O7  1  0.557  0.306  0.250  1.0
  O  O8  1  0.195  0.942  0.880  1.0
  O  O9  1  0.560  0.313  0.619  1.0
  O  O10  1  0.195  0.313  0.254  1.0
  O  O11  1  0.562  0.942  0.248  1.0
  O  O12  1  0.814  0.065  0.752  1.0
  O  O13  1  0.443  0.693  0.750  1.0
  O  O14  1  0.805  0.059  0.119  1.0
  O  O15  1  0.438  0.686  0.380  1.0
  O  O16  1  0.805  0.686  0.748  1.0
  O  O17  1  0.440  0.059  0.754  1.0
[/CIF]
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The crystal structure described by KTaWO6 crystallizes in the orthorhombic Ima2 space group. K(1) is bonded in a hexagonal planar geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. W(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent K(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Ta(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Ta(1), and one W(1) atom. is represented by the CIF card [CIF]
data_KTaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.468
_cell_length_b   7.468
_cell_length_c   7.468
_cell_angle_alpha   120.191
_cell_angle_beta   119.682
_cell_angle_gamma   90.111
_symmetry_Int_Tables_number   1
_cell_volume   294.750
_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  0.018  0.049  0.532  1.0
  K  K1  1  0.982  0.514  0.032  1.0
  Ta  Ta2  1  0.500  0.998  0.498  1.0
  Ta  Ta3  1  0.000  0.998  0.998  1.0
  W  W4  1  0.500  0.497  0.498  1.0
  W  W5  1  0.500  0.998  0.998  1.0
  O  O6  1  0.186  0.938  0.252  1.0
  O  O7  1  0.557  0.306  0.250  1.0
  O  O8  1  0.195  0.942  0.880  1.0
  O  O9  1  0.560  0.313  0.619  1.0
  O  O10  1  0.195  0.313  0.254  1.0
  O  O11  1  0.562  0.942  0.248  1.0
  O  O12  1  0.814  0.065  0.752  1.0
  O  O13  1  0.443  0.693  0.750  1.0
  O  O14  1  0.805  0.059  0.119  1.0
  O  O15  1  0.438  0.686  0.380  1.0
  O  O16  1  0.805  0.686  0.748  1.0
  O  O17  1  0.440  0.059  0.754  1.0
[/CIF]
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