The material structure described by Li6KBiO6 crystallizes in the trigonal R-3m space group. K(1) is bonded in a 24-coordinate geometry to twelve equivalent Li(1) and twelve equivalent O(1) atoms. Li(1) is bonded to two equivalent K(1) and four equivalent O(1) atoms to form distorted LiK2O4 trigonal pyramids that share corners with two equivalent Bi(1)O6 octahedra, corners with twelve equivalent Li(1)K2O4 trigonal pyramids,  an edgeedge with one Bi(1)O6 octahedra, edges with six equivalent Li(1)K2O4 trigonal pyramids, and faces with three equivalent Li(1)K2O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 51°. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with twelve equivalent Li(1)K2O4 trigonal pyramids and edges with six equivalent Li(1)K2O4 trigonal pyramids. O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), four equivalent Li(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_KLi6BiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.421
_cell_length_b   5.421
_cell_length_c   5.421
_cell_angle_alpha   101.504
_cell_angle_beta   101.504
_cell_angle_gamma   101.504
_symmetry_Int_Tables_number   1
_cell_volume   148.114
_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  0.345  0.655  1.0
  Li  Li2  1  0.655  0.000  0.345  1.0
  Li  Li3  1  0.655  0.345  0.000  1.0
  Li  Li4  1  0.345  0.000  0.655  1.0
  Li  Li5  1  0.000  0.655  0.345  1.0
  Li  Li6  1  0.345  0.655  0.000  1.0
  Bi  Bi7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.281  0.908  0.281  1.0
  O  O9  1  0.908  0.281  0.281  1.0
  O  O10  1  0.719  0.719  0.092  1.0
  O  O11  1  0.719  0.092  0.719  1.0
  O  O12  1  0.092  0.719  0.719  1.0
  O  O13  1  0.281  0.281  0.908  1.0
[/CIF]
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The material structure described by Li6KBiO6 crystallizes in the trigonal R-3m space group. K(1) is bonded in a 24-coordinate geometry to twelve equivalent Li(1) and twelve equivalent O(1) atoms. Li(1) is bonded to two equivalent K(1) and four equivalent O(1) atoms to form distorted LiK2O4 trigonal pyramids that share corners with two equivalent Bi(1)O6 octahedra, corners with twelve equivalent Li(1)K2O4 trigonal pyramids,  an edgeedge with one Bi(1)O6 octahedra, edges with six equivalent Li(1)K2O4 trigonal pyramids, and faces with three equivalent Li(1)K2O4 trigonal pyramids. The corner-sharing octahedral tilt angles are 51°. Bi(1) is bonded to six equivalent O(1) atoms to form BiO6 octahedra that share corners with twelve equivalent Li(1)K2O4 trigonal pyramids and edges with six equivalent Li(1)K2O4 trigonal pyramids. O(1) is bonded in a 5-coordinate geometry to two equivalent K(1), four equivalent Li(1), and one Bi(1) atom. is represented by the CIF file [CIF]
data_KLi6BiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.421
_cell_length_b   5.421
_cell_length_c   5.421
_cell_angle_alpha   101.504
_cell_angle_beta   101.504
_cell_angle_gamma   101.504
_symmetry_Int_Tables_number   1
_cell_volume   148.114
_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  0.345  0.655  1.0
  Li  Li2  1  0.655  0.000  0.345  1.0
  Li  Li3  1  0.655  0.345  0.000  1.0
  Li  Li4  1  0.345  0.000  0.655  1.0
  Li  Li5  1  0.000  0.655  0.345  1.0
  Li  Li6  1  0.345  0.655  0.000  1.0
  Bi  Bi7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.281  0.908  0.281  1.0
  O  O9  1  0.908  0.281  0.281  1.0
  O  O10  1  0.719  0.719  0.092  1.0
  O  O11  1  0.719  0.092  0.719  1.0
  O  O12  1  0.092  0.719  0.719  1.0
  O  O13  1  0.281  0.281  0.908  1.0
[/CIF]
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