The structure described by KThTi2O6 crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Th(1)O12 cuboctahedra, faces with two equivalent Th(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Th(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form ThO12 cuboctahedra that share corners with four equivalent Th(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Th(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Th(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Th(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Th(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to four equivalent K(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OK4Ti2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_KThTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.956
_cell_length_b   3.956
_cell_length_c   7.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   122.752
_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  0.000  1.0
  Th  Th1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.246  1.0
  Ti  Ti3  1  0.000  0.000  0.754  1.0
  O  O4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.000  0.500  0.285  1.0
  O  O6  1  0.000  0.500  0.715  1.0
  O  O7  1  0.500  0.000  0.285  1.0
  O  O8  1  0.500  0.000  0.715  1.0
  O  O9  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by KThTi2O6 crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to four equivalent O(3) and eight equivalent O(2) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Th(1)O12 cuboctahedra, faces with two equivalent Th(1)O12 cuboctahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Th(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form ThO12 cuboctahedra that share corners with four equivalent Th(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with four equivalent Th(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, faces with four equivalent K(1)O12 cuboctahedra, and faces with four equivalent Th(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-18°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Th(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Th(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to four equivalent K(1) and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OK4Ti2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_KThTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.956
_cell_length_b   3.956
_cell_length_c   7.843
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   122.752
_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  0.000  1.0
  Th  Th1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.000  0.000  0.246  1.0
  Ti  Ti3  1  0.000  0.000  0.754  1.0
  O  O4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.000  0.500  0.285  1.0
  O  O6  1  0.000  0.500  0.715  1.0
  O  O7  1  0.500  0.000  0.285  1.0
  O  O8  1  0.500  0.000  0.715  1.0
  O  O9  1  0.000  0.000  0.000  1.0
[/CIF]
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