The compound described by Li(CoO2)2 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Co(2)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Co(2), and two equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Co(1) atoms to form distorted corner-sharing OLiCo3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.669
_cell_length_b   5.669
_cell_length_c   9.110
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   253.545
_cell_formula_units_Z   4
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  0.333  0.667  0.894  1.0
  Li  Li1  1  0.000  0.000  0.998  1.0
  Li  Li2  1  0.000  0.000  0.498  1.0
  Li  Li3  1  0.667  0.333  0.394  1.0
  Co  Co4  1  0.166  0.834  0.211  1.0
  Co  Co5  1  0.333  0.667  0.483  1.0
  Co  Co6  1  0.166  0.331  0.211  1.0
  Co  Co7  1  0.669  0.834  0.211  1.0
  Co  Co8  1  0.331  0.166  0.711  1.0
  Co  Co9  1  0.667  0.333  0.983  1.0
  Co  Co10  1  0.834  0.669  0.711  1.0
  Co  Co11  1  0.834  0.166  0.711  1.0
  O  O12  1  0.162  0.838  0.603  1.0
  O  O13  1  0.041  0.521  0.338  1.0
  O  O14  1  0.333  0.667  0.106  1.0
  O  O15  1  0.000  0.000  0.309  1.0
  O  O16  1  0.000  0.000  0.809  1.0
  O  O17  1  0.162  0.324  0.603  1.0
  O  O18  1  0.479  0.959  0.338  1.0
  O  O19  1  0.479  0.521  0.338  1.0
  O  O20  1  0.324  0.162  0.103  1.0
  O  O21  1  0.676  0.838  0.603  1.0
  O  O22  1  0.521  0.479  0.838  1.0
  O  O23  1  0.521  0.041  0.838  1.0
  O  O24  1  0.667  0.333  0.606  1.0
  O  O25  1  0.838  0.676  0.103  1.0
  O  O26  1  0.959  0.479  0.838  1.0
  O  O27  1  0.838  0.162  0.103  1.0
[/CIF]
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The compound described by Li(CoO2)2 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Co(2)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 trigonal pyramids, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to one Li(1), one Co(2), and two equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(1) atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Co(1) atoms to form distorted corner-sharing OLiCo3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.669
_cell_length_b   5.669
_cell_length_c   9.110
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   253.545
_cell_formula_units_Z   4
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  0.333  0.667  0.894  1.0
  Li  Li1  1  0.000  0.000  0.998  1.0
  Li  Li2  1  0.000  0.000  0.498  1.0
  Li  Li3  1  0.667  0.333  0.394  1.0
  Co  Co4  1  0.166  0.834  0.211  1.0
  Co  Co5  1  0.333  0.667  0.483  1.0
  Co  Co6  1  0.166  0.331  0.211  1.0
  Co  Co7  1  0.669  0.834  0.211  1.0
  Co  Co8  1  0.331  0.166  0.711  1.0
  Co  Co9  1  0.667  0.333  0.983  1.0
  Co  Co10  1  0.834  0.669  0.711  1.0
  Co  Co11  1  0.834  0.166  0.711  1.0
  O  O12  1  0.162  0.838  0.603  1.0
  O  O13  1  0.041  0.521  0.338  1.0
  O  O14  1  0.333  0.667  0.106  1.0
  O  O15  1  0.000  0.000  0.309  1.0
  O  O16  1  0.000  0.000  0.809  1.0
  O  O17  1  0.162  0.324  0.603  1.0
  O  O18  1  0.479  0.959  0.338  1.0
  O  O19  1  0.479  0.521  0.338  1.0
  O  O20  1  0.324  0.162  0.103  1.0
  O  O21  1  0.676  0.838  0.603  1.0
  O  O22  1  0.521  0.479  0.838  1.0
  O  O23  1  0.521  0.041  0.838  1.0
  O  O24  1  0.667  0.333  0.606  1.0
  O  O25  1  0.838  0.676  0.103  1.0
  O  O26  1  0.959  0.479  0.838  1.0
  O  O27  1  0.838  0.162  0.103  1.0
[/CIF]
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