The material described by Li8ZrO6 crystallizes in the hexagonal P6_3cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Zr(1)O4 tetrahedra, corners with six equivalent Li(1)O4 tetrahedra, and edges with two equivalent Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. In the third Li site, Li(3) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Zr(1)O4 tetrahedra, and edges with three equivalent Li(1)O4 tetrahedra. Zr(1) is bonded to one O(3) and three equivalent O(1) atoms to form ZrO4 tetrahedra that share corners with six equivalent Li(1)O4 tetrahedra and corners with six equivalent Li(3)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Zr(1) atom to form corner-sharing OLi4Zr trigonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), three equivalent Li(1), and three equivalent Li(2) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Zr(1) atom. is represented by the CIF file [CIF]
data_Li8ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.750
_cell_length_b   5.750
_cell_length_c   10.906
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   312.231
_cell_formula_units_Z   2
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  0.000  0.676  0.768  1.0
  Li  Li1  1  0.000  0.591  0.127  1.0
  Li  Li2  1  0.000  0.409  0.627  1.0
  Li  Li3  1  0.000  0.324  0.268  1.0
  Li  Li4  1  0.333  0.667  0.407  1.0
  Li  Li5  1  0.333  0.667  0.907  1.0
  Li  Li6  1  0.324  0.324  0.768  1.0
  Li  Li7  1  0.409  0.409  0.127  1.0
  Li  Li8  1  0.591  0.591  0.627  1.0
  Li  Li9  1  0.324  0.000  0.268  1.0
  Li  Li10  1  0.676  0.676  0.268  1.0
  Li  Li11  1  0.409  0.000  0.627  1.0
  Li  Li12  1  0.667  0.333  0.907  1.0
  Li  Li13  1  0.667  0.333  0.407  1.0
  Li  Li14  1  0.591  0.000  0.127  1.0
  Li  Li15  1  0.676  0.000  0.768  1.0
  Zr  Zr16  1  0.000  0.000  0.995  1.0
  Zr  Zr17  1  0.000  0.000  0.495  1.0
  O  O18  1  0.000  0.666  0.949  1.0
  O  O19  1  0.000  0.334  0.449  1.0
  O  O20  1  0.333  0.667  0.213  1.0
  O  O21  1  0.000  0.000  0.179  1.0
  O  O22  1  0.000  0.000  0.679  1.0
  O  O23  1  0.333  0.667  0.713  1.0
  O  O24  1  0.334  0.334  0.949  1.0
  O  O25  1  0.334  0.000  0.449  1.0
  O  O26  1  0.666  0.666  0.449  1.0
  O  O27  1  0.667  0.333  0.713  1.0
  O  O28  1  0.667  0.333  0.213  1.0
  O  O29  1  0.666  0.000  0.949  1.0
[/CIF]
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The material described by Li8ZrO6 crystallizes in the hexagonal P6_3cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Zr(1)O4 tetrahedra, corners with six equivalent Li(1)O4 tetrahedra, and edges with two equivalent Li(3)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. In the third Li site, Li(3) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Zr(1)O4 tetrahedra, and edges with three equivalent Li(1)O4 tetrahedra. Zr(1) is bonded to one O(3) and three equivalent O(1) atoms to form ZrO4 tetrahedra that share corners with six equivalent Li(1)O4 tetrahedra and corners with six equivalent Li(3)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one Zr(1) atom to form corner-sharing OLi4Zr trigonal bipyramids. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(3), three equivalent Li(1), and three equivalent Li(2) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Zr(1) atom. is represented by the CIF file [CIF]
data_Li8ZrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.750
_cell_length_b   5.750
_cell_length_c   10.906
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   312.231
_cell_formula_units_Z   2
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  0.000  0.676  0.768  1.0
  Li  Li1  1  0.000  0.591  0.127  1.0
  Li  Li2  1  0.000  0.409  0.627  1.0
  Li  Li3  1  0.000  0.324  0.268  1.0
  Li  Li4  1  0.333  0.667  0.407  1.0
  Li  Li5  1  0.333  0.667  0.907  1.0
  Li  Li6  1  0.324  0.324  0.768  1.0
  Li  Li7  1  0.409  0.409  0.127  1.0
  Li  Li8  1  0.591  0.591  0.627  1.0
  Li  Li9  1  0.324  0.000  0.268  1.0
  Li  Li10  1  0.676  0.676  0.268  1.0
  Li  Li11  1  0.409  0.000  0.627  1.0
  Li  Li12  1  0.667  0.333  0.907  1.0
  Li  Li13  1  0.667  0.333  0.407  1.0
  Li  Li14  1  0.591  0.000  0.127  1.0
  Li  Li15  1  0.676  0.000  0.768  1.0
  Zr  Zr16  1  0.000  0.000  0.995  1.0
  Zr  Zr17  1  0.000  0.000  0.495  1.0
  O  O18  1  0.000  0.666  0.949  1.0
  O  O19  1  0.000  0.334  0.449  1.0
  O  O20  1  0.333  0.667  0.213  1.0
  O  O21  1  0.000  0.000  0.179  1.0
  O  O22  1  0.000  0.000  0.679  1.0
  O  O23  1  0.333  0.667  0.713  1.0
  O  O24  1  0.334  0.334  0.949  1.0
  O  O25  1  0.334  0.000  0.449  1.0
  O  O26  1  0.666  0.666  0.449  1.0
  O  O27  1  0.667  0.333  0.713  1.0
  O  O28  1  0.667  0.333  0.213  1.0
  O  O29  1  0.666  0.000  0.949  1.0
[/CIF]
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