The material structure described by Li8ZrO6 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Zr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-60°. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. O(1) is bonded in a 7-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and one Zr(1) atom. is represented by the CIF card [CIF]
data_Li8ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.018
_cell_length_b   6.018
_cell_length_c   6.018
_cell_angle_alpha   53.876
_cell_angle_beta   53.876
_cell_angle_gamma   53.876
_symmetry_Int_Tables_number   1
_cell_volume   132.075
_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  0.104  0.768  0.495  1.0
  Li  Li1  1  0.505  0.896  0.232  1.0
  Li  Li2  1  0.232  0.505  0.896  1.0
  Li  Li3  1  0.345  0.345  0.345  1.0
  Li  Li4  1  0.655  0.655  0.655  1.0
  Li  Li5  1  0.768  0.495  0.104  1.0
  Li  Li6  1  0.495  0.104  0.768  1.0
  Li  Li7  1  0.896  0.232  0.505  1.0
  Zr  Zr8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.236  0.907  0.612  1.0
  O  O10  1  0.388  0.764  0.093  1.0
  O  O11  1  0.093  0.388  0.764  1.0
  O  O12  1  0.907  0.612  0.236  1.0
  O  O13  1  0.612  0.236  0.907  1.0
  O  O14  1  0.764  0.093  0.388  1.0
[/CIF]
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The material structure described by Li8ZrO6 crystallizes in the trigonal R-3 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Zr(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-60°. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Zr(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. Zr(1) is bonded to six equivalent O(1) atoms to form ZrO6 octahedra that share corners with twelve equivalent Li(1)O4 tetrahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. O(1) is bonded in a 7-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and one Zr(1) atom. is represented by the CIF card [CIF]
data_Li8ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.018
_cell_length_b   6.018
_cell_length_c   6.018
_cell_angle_alpha   53.876
_cell_angle_beta   53.876
_cell_angle_gamma   53.876
_symmetry_Int_Tables_number   1
_cell_volume   132.075
_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  0.104  0.768  0.495  1.0
  Li  Li1  1  0.505  0.896  0.232  1.0
  Li  Li2  1  0.232  0.505  0.896  1.0
  Li  Li3  1  0.345  0.345  0.345  1.0
  Li  Li4  1  0.655  0.655  0.655  1.0
  Li  Li5  1  0.768  0.495  0.104  1.0
  Li  Li6  1  0.495  0.104  0.768  1.0
  Li  Li7  1  0.896  0.232  0.505  1.0
  Zr  Zr8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.236  0.907  0.612  1.0
  O  O10  1  0.388  0.764  0.093  1.0
  O  O11  1  0.093  0.388  0.764  1.0
  O  O12  1  0.907  0.612  0.236  1.0
  O  O13  1  0.612  0.236  0.907  1.0
  O  O14  1  0.764  0.093  0.388  1.0
[/CIF]
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