The crystal structure described by Li8HfO6 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 Hf(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Hf(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 18-60°. 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 Hf(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 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 Hf(1) atom. is represented by the CIF file [CIF]
data_Li8HfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.983
_cell_length_b   5.983
_cell_length_c   5.983
_cell_angle_alpha   53.986
_cell_angle_beta   53.986
_cell_angle_gamma   53.986
_symmetry_Int_Tables_number   1
_cell_volume   130.188
_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  0.103  0.766  0.496  1.0
  Li  Li1  1  0.504  0.897  0.234  1.0
  Li  Li2  1  0.234  0.504  0.897  1.0
  Li  Li3  1  0.344  0.344  0.344  1.0
  Li  Li4  1  0.656  0.656  0.656  1.0
  Li  Li5  1  0.766  0.496  0.103  1.0
  Li  Li6  1  0.496  0.103  0.766  1.0
  Li  Li7  1  0.897  0.234  0.504  1.0
  Hf  Hf8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.235  0.908  0.614  1.0
  O  O10  1  0.386  0.765  0.092  1.0
  O  O11  1  0.092  0.386  0.765  1.0
  O  O12  1  0.908  0.614  0.235  1.0
  O  O13  1  0.614  0.235  0.908  1.0
  O  O14  1  0.765  0.092  0.386  1.0
[/CIF]
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The crystal structure described by Li8HfO6 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 Hf(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Hf(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 18-60°. 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 Hf(1)O6 octahedra, and edges with six equivalent Li(1)O4 tetrahedra. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 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 Hf(1) atom. is represented by the CIF file [CIF]
data_Li8HfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.983
_cell_length_b   5.983
_cell_length_c   5.983
_cell_angle_alpha   53.986
_cell_angle_beta   53.986
_cell_angle_gamma   53.986
_symmetry_Int_Tables_number   1
_cell_volume   130.188
_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  0.103  0.766  0.496  1.0
  Li  Li1  1  0.504  0.897  0.234  1.0
  Li  Li2  1  0.234  0.504  0.897  1.0
  Li  Li3  1  0.344  0.344  0.344  1.0
  Li  Li4  1  0.656  0.656  0.656  1.0
  Li  Li5  1  0.766  0.496  0.103  1.0
  Li  Li6  1  0.496  0.103  0.766  1.0
  Li  Li7  1  0.897  0.234  0.504  1.0
  Hf  Hf8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.235  0.908  0.614  1.0
  O  O10  1  0.386  0.765  0.092  1.0
  O  O11  1  0.092  0.386  0.765  1.0
  O  O12  1  0.908  0.614  0.235  1.0
  O  O13  1  0.614  0.235  0.908  1.0
  O  O14  1  0.765  0.092  0.386  1.0
[/CIF]
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