The material described by KTa2O6 crystallizes in the orthorhombic Imma space group. K(1) is bonded in a hexagonal planar geometry to two equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. In the second Ta site, Ta(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three 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(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ta(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 Ta(2) atom. is represented by the CIF file [CIF]
data_KTa2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.545
_cell_length_b   7.545
_cell_length_c   7.545
_cell_angle_alpha   119.793
_cell_angle_beta   119.578
_cell_angle_gamma   90.545
_symmetry_Int_Tables_number   1
_cell_volume   305.134
_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  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  Ta  Ta2  1  0.500  0.500  0.000  1.0
  Ta  Ta3  1  0.000  0.500  0.500  1.0
  Ta  Ta4  1  0.000  0.500  0.000  1.0
  Ta  Ta5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.062  0.812  0.250  1.0
  O  O7  1  0.691  0.441  0.250  1.0
  O  O8  1  0.057  0.810  0.620  1.0
  O  O9  1  0.690  0.437  0.880  1.0
  O  O10  1  0.690  0.810  0.253  1.0
  O  O11  1  0.057  0.437  0.247  1.0
  O  O12  1  0.938  0.188  0.750  1.0
  O  O13  1  0.309  0.559  0.750  1.0
  O  O14  1  0.943  0.190  0.380  1.0
  O  O15  1  0.310  0.563  0.120  1.0
  O  O16  1  0.310  0.190  0.747  1.0
  O  O17  1  0.943  0.563  0.753  1.0
[/CIF]
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The material described by KTa2O6 crystallizes in the orthorhombic Imma space group. K(1) is bonded in a hexagonal planar geometry to two equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 36-38°. In the second Ta site, Ta(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are three 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(2) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ta(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 Ta(2) atom. is represented by the CIF file [CIF]
data_KTa2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.545
_cell_length_b   7.545
_cell_length_c   7.545
_cell_angle_alpha   119.793
_cell_angle_beta   119.578
_cell_angle_gamma   90.545
_symmetry_Int_Tables_number   1
_cell_volume   305.134
_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  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  Ta  Ta2  1  0.500  0.500  0.000  1.0
  Ta  Ta3  1  0.000  0.500  0.500  1.0
  Ta  Ta4  1  0.000  0.500  0.000  1.0
  Ta  Ta5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.062  0.812  0.250  1.0
  O  O7  1  0.691  0.441  0.250  1.0
  O  O8  1  0.057  0.810  0.620  1.0
  O  O9  1  0.690  0.437  0.880  1.0
  O  O10  1  0.690  0.810  0.253  1.0
  O  O11  1  0.057  0.437  0.247  1.0
  O  O12  1  0.938  0.188  0.750  1.0
  O  O13  1  0.309  0.559  0.750  1.0
  O  O14  1  0.943  0.190  0.380  1.0
  O  O15  1  0.310  0.563  0.120  1.0
  O  O16  1  0.310  0.190  0.747  1.0
  O  O17  1  0.943  0.563  0.753  1.0
[/CIF]
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