The material structure described by Li8CoO6 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 Co(1)O4 tetrahedra, corners with six equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Li(3)O4 tetrahedra, and edges with three equivalent Li(2)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with six equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Co(1)O4 tetrahedra, and edges with three equivalent Li(1)O4 tetrahedra. 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 Co(1)O4 tetrahedra, corners with six equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Li(1)O4 tetrahedra. Co(1) is bonded to one O(3) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(3)O4 tetrahedra, and edges with three equivalent Li(2)O4 trigonal pyramids. 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 Co(1) atom to form corner-sharing OLi4Co 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 Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li8CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.457
_cell_length_b   5.457
_cell_length_c   10.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.003
_symmetry_Int_Tables_number   1
_cell_volume   275.276
_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  0.689  0.000  0.768  1.0
  Li  Li1  1  0.689  0.689  0.268  1.0
  Li  Li2  1  1.000  0.311  0.268  1.0
  Li  Li3  1  0.000  0.689  0.768  1.0
  Li  Li4  1  0.311  0.311  0.768  1.0
  Li  Li5  1  0.311  1.000  0.268  1.0
  Li  Li6  1  0.610  1.000  0.128  1.0
  Li  Li7  1  0.611  0.611  0.628  1.0
  Li  Li8  1  0.000  0.389  0.628  1.0
  Li  Li9  1  1.000  0.611  0.128  1.0
  Li  Li10  1  0.390  0.389  0.128  1.0
  Li  Li11  1  0.389  0.000  0.628  1.0
  Li  Li12  1  0.667  0.333  0.406  1.0
  Li  Li13  1  0.333  0.667  0.906  1.0
  Li  Li14  1  0.333  0.667  0.406  1.0
  Li  Li15  1  0.667  0.333  0.906  1.0
  Co  Co16  1  1.000  1.000  0.496  1.0
  Co  Co17  1  0.000  0.000  0.996  1.0
  O  O18  1  0.687  0.000  0.949  1.0
  O  O19  1  0.686  0.686  0.449  1.0
  O  O20  1  1.000  0.313  0.449  1.0
  O  O21  1  0.000  0.687  0.949  1.0
  O  O22  1  0.314  0.314  0.949  1.0
  O  O23  1  0.313  1.000  0.449  1.0
  O  O24  1  0.667  0.333  0.217  1.0
  O  O25  1  0.000  0.000  0.168  1.0
  O  O26  1  0.667  0.333  0.717  1.0
  O  O27  1  0.333  0.667  0.217  1.0
  O  O28  1  1.000  1.000  0.668  1.0
  O  O29  1  0.333  0.667  0.717  1.0
[/CIF]
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The material structure described by Li8CoO6 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 Co(1)O4 tetrahedra, corners with six equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Li(3)O4 tetrahedra, and edges with three equivalent Li(2)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(3)O4 tetrahedra, corners with six equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Co(1)O4 tetrahedra, and edges with three equivalent Li(1)O4 tetrahedra. 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 Co(1)O4 tetrahedra, corners with six equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Li(1)O4 tetrahedra. Co(1) is bonded to one O(3) and three equivalent O(1) atoms to form CoO4 tetrahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(3)O4 tetrahedra, and edges with three equivalent Li(2)O4 trigonal pyramids. 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 Co(1) atom to form corner-sharing OLi4Co 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 Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li8CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.457
_cell_length_b   5.457
_cell_length_c   10.674
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   120.003
_symmetry_Int_Tables_number   1
_cell_volume   275.276
_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  0.689  0.000  0.768  1.0
  Li  Li1  1  0.689  0.689  0.268  1.0
  Li  Li2  1  1.000  0.311  0.268  1.0
  Li  Li3  1  0.000  0.689  0.768  1.0
  Li  Li4  1  0.311  0.311  0.768  1.0
  Li  Li5  1  0.311  1.000  0.268  1.0
  Li  Li6  1  0.610  1.000  0.128  1.0
  Li  Li7  1  0.611  0.611  0.628  1.0
  Li  Li8  1  0.000  0.389  0.628  1.0
  Li  Li9  1  1.000  0.611  0.128  1.0
  Li  Li10  1  0.390  0.389  0.128  1.0
  Li  Li11  1  0.389  0.000  0.628  1.0
  Li  Li12  1  0.667  0.333  0.406  1.0
  Li  Li13  1  0.333  0.667  0.906  1.0
  Li  Li14  1  0.333  0.667  0.406  1.0
  Li  Li15  1  0.667  0.333  0.906  1.0
  Co  Co16  1  1.000  1.000  0.496  1.0
  Co  Co17  1  0.000  0.000  0.996  1.0
  O  O18  1  0.687  0.000  0.949  1.0
  O  O19  1  0.686  0.686  0.449  1.0
  O  O20  1  1.000  0.313  0.449  1.0
  O  O21  1  0.000  0.687  0.949  1.0
  O  O22  1  0.314  0.314  0.949  1.0
  O  O23  1  0.313  1.000  0.449  1.0
  O  O24  1  0.667  0.333  0.217  1.0
  O  O25  1  0.000  0.000  0.168  1.0
  O  O26  1  0.667  0.333  0.717  1.0
  O  O27  1  0.333  0.667  0.217  1.0
  O  O28  1  1.000  1.000  0.668  1.0
  O  O29  1  0.333  0.667  0.717  1.0
[/CIF]
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