The crystal structure described by KLiWO3 crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent Li(1), four equivalent O(1), and eight equivalent O(2) atoms to form distorted KLi2O12 octahedra that share corners with eight equivalent Li(1)K2O4 octahedra, corners with twelve equivalent K(1)Li2O12 octahedra, faces with two equivalent Li(1)K2O4 octahedra, faces with six equivalent K(1)Li2O12 octahedra, and faces with eight equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. Li(1) is bonded to two equivalent K(1) and four equivalent O(2) atoms to form distorted LiK2O4 octahedra that share corners with six equivalent Li(1)K2O4 octahedra, corners with eight equivalent K(1)Li2O12 octahedra, corners with eight equivalent O(1)K4W2 octahedra, edges with four equivalent W(1)O6 octahedra, and faces with two equivalent K(1)Li2O12 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. W(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent W(1)O6 octahedra, edges with four equivalent Li(1)K2O4 octahedra, and faces with eight equivalent K(1)Li2O12 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1) and two equivalent W(1) atoms to form OK4W2 octahedra that share corners with six equivalent O(1)K4W2 octahedra, corners with eight equivalent Li(1)K2O4 octahedra, and edges with four equivalent O(1)K4W2 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent K(1), two equivalent Li(1), and two equivalent W(1) atoms. is represented by the CIF file [CIF]
data_KLiWO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.343
_cell_length_b   4.138
_cell_length_c   4.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   74.366
_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  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  W  W2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.000  0.000  0.500  1.0
[/CIF]
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The crystal structure described by KLiWO3 crystallizes in the tetragonal P4/mmm space group. K(1) is bonded to two equivalent Li(1), four equivalent O(1), and eight equivalent O(2) atoms to form distorted KLi2O12 octahedra that share corners with eight equivalent Li(1)K2O4 octahedra, corners with twelve equivalent K(1)Li2O12 octahedra, faces with two equivalent Li(1)K2O4 octahedra, faces with six equivalent K(1)Li2O12 octahedra, and faces with eight equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. Li(1) is bonded to two equivalent K(1) and four equivalent O(2) atoms to form distorted LiK2O4 octahedra that share corners with six equivalent Li(1)K2O4 octahedra, corners with eight equivalent K(1)Li2O12 octahedra, corners with eight equivalent O(1)K4W2 octahedra, edges with four equivalent W(1)O6 octahedra, and faces with two equivalent K(1)Li2O12 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. W(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent W(1)O6 octahedra, edges with four equivalent Li(1)K2O4 octahedra, and faces with eight equivalent K(1)Li2O12 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent K(1) and two equivalent W(1) atoms to form OK4W2 octahedra that share corners with six equivalent O(1)K4W2 octahedra, corners with eight equivalent Li(1)K2O4 octahedra, and edges with four equivalent O(1)K4W2 octahedra. The corner-sharing octahedral tilt angles range from 0-90°. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent K(1), two equivalent Li(1), and two equivalent W(1) atoms. is represented by the CIF file [CIF]
data_KLiWO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.343
_cell_length_b   4.138
_cell_length_c   4.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   74.366
_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  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  W  W2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.500  0.000  0.000  1.0
  O  O4  1  0.000  0.500  0.000  1.0
  O  O5  1  0.000  0.000  0.500  1.0
[/CIF]
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