The material described by Li8IrO6 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with twelve equivalent Li(2)O4 tetrahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ir(1)O6 octahedra, and edges with six equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ir(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-60°. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share corners with twelve equivalent Li(2)O4 tetrahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Li(2)O4 tetrahedra. O(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Li8IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   5.861
_cell_length_c   5.861
_cell_angle_alpha   54.773
_cell_angle_beta   54.773
_cell_angle_gamma   54.773
_symmetry_Int_Tables_number   1
_cell_volume   125.029
_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
  Li  Li0  1  0.341  0.341  0.341  1.0
  Li  Li1  1  0.515  0.899  0.235  1.0
  Li  Li2  1  0.235  0.515  0.899  1.0
  Li  Li3  1  0.899  0.235  0.515  1.0
  Li  Li4  1  0.485  0.101  0.765  1.0
  Li  Li5  1  0.765  0.485  0.101  1.0
  Li  Li6  1  0.659  0.659  0.659  1.0
  Li  Li7  1  0.101  0.765  0.485  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.237  0.909  0.613  1.0
  O  O10  1  0.091  0.387  0.763  1.0
  O  O11  1  0.763  0.091  0.387  1.0
  O  O12  1  0.613  0.237  0.909  1.0
  O  O13  1  0.909  0.613  0.237  1.0
  O  O14  1  0.387  0.763  0.091  1.0
[/CIF]
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The material described by Li8IrO6 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with twelve equivalent Li(2)O4 tetrahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Ir(1)O6 octahedra, and edges with six equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Ir(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O4 tetrahedra,  an edgeedge with one Ir(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 18-60°. Ir(1) is bonded to six equivalent O(1) atoms to form IrO6 octahedra that share corners with twelve equivalent Li(2)O4 tetrahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Li(2)O4 tetrahedra. O(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), four equivalent Li(2), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Li8IrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.861
_cell_length_b   5.861
_cell_length_c   5.861
_cell_angle_alpha   54.773
_cell_angle_beta   54.773
_cell_angle_gamma   54.773
_symmetry_Int_Tables_number   1
_cell_volume   125.029
_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
  Li  Li0  1  0.341  0.341  0.341  1.0
  Li  Li1  1  0.515  0.899  0.235  1.0
  Li  Li2  1  0.235  0.515  0.899  1.0
  Li  Li3  1  0.899  0.235  0.515  1.0
  Li  Li4  1  0.485  0.101  0.765  1.0
  Li  Li5  1  0.765  0.485  0.101  1.0
  Li  Li6  1  0.659  0.659  0.659  1.0
  Li  Li7  1  0.101  0.765  0.485  1.0
  Ir  Ir8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.237  0.909  0.613  1.0
  O  O10  1  0.091  0.387  0.763  1.0
  O  O11  1  0.763  0.091  0.387  1.0
  O  O12  1  0.613  0.237  0.909  1.0
  O  O13  1  0.909  0.613  0.237  1.0
  O  O14  1  0.387  0.763  0.091  1.0
[/CIF]
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