The crystal structure described by Li(CoO2)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with six equivalent Co(1)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-53°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Co(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and three equivalent Co(1) atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with two equivalent O(3)Li2Co3 square pyramids, corners with five equivalent O(2)LiCo3 trigonal pyramids,  an edgeedge with one O(3)Li2Co3 square pyramid, edges with four equivalent O(1)Li2Co3 trigonal bipyramids, and edges with three equivalent O(2)LiCo3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1) and three equivalent Co(1) atoms to form OLiCo3 trigonal pyramids that share corners with two equivalent O(3)Li2Co3 square pyramids, corners with five equivalent O(1)Li2Co3 trigonal bipyramids, corners with two equivalent O(2)LiCo3 trigonal pyramids, edges with three equivalent O(1)Li2Co3 trigonal bipyramids, and edges with two equivalent O(2)LiCo3 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(2), and two equivalent Co(3) atoms to form OLi2Co3 square pyramids that share corners with three equivalent O(3)Li2Co3 square pyramids, corners with two equivalent O(1)Li2Co3 trigonal bipyramids, corners with two equivalent O(2)LiCo3 trigonal pyramids, edges with three equivalent O(3)Li2Co3 square pyramids, and  an edgeedge with one O(1)Li2Co3 trigonal bipyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(3), and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.955
_cell_length_b   4.939
_cell_length_c   9.948
_cell_angle_alpha   86.091
_cell_angle_beta   81.458
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   143.263
_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  0.625  0.548  0.749  1.0
  Li  Li1  1  0.875  0.952  0.251  1.0
  Co  Co2  1  0.489  0.495  0.022  1.0
  Co  Co3  1  0.011  0.005  0.978  1.0
  Co  Co4  1  0.250  0.750  0.500  1.0
  Co  Co5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.053  0.686  0.894  1.0
  O  O7  1  0.554  0.218  0.891  1.0
  O  O8  1  0.447  0.814  0.106  1.0
  O  O9  1  0.946  0.282  0.109  1.0
  O  O10  1  0.303  0.076  0.395  1.0
  O  O11  1  0.799  0.611  0.401  1.0
  O  O12  1  0.197  0.424  0.605  1.0
  O  O13  1  0.701  0.889  0.599  1.0
[/CIF]
.
The crystal structure described by Li(CoO2)2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with six equivalent Co(1)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-53°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Co(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Co site, Co(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(3)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(4) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-14°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1) and three equivalent Co(1) atoms to form distorted OLi2Co3 trigonal bipyramids that share corners with two equivalent O(3)Li2Co3 square pyramids, corners with five equivalent O(2)LiCo3 trigonal pyramids,  an edgeedge with one O(3)Li2Co3 square pyramid, edges with four equivalent O(1)Li2Co3 trigonal bipyramids, and edges with three equivalent O(2)LiCo3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1) and three equivalent Co(1) atoms to form OLiCo3 trigonal pyramids that share corners with two equivalent O(3)Li2Co3 square pyramids, corners with five equivalent O(1)Li2Co3 trigonal bipyramids, corners with two equivalent O(2)LiCo3 trigonal pyramids, edges with three equivalent O(1)Li2Co3 trigonal bipyramids, and edges with two equivalent O(2)LiCo3 trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Co(2), and two equivalent Co(3) atoms to form OLi2Co3 square pyramids that share corners with three equivalent O(3)Li2Co3 square pyramids, corners with two equivalent O(1)Li2Co3 trigonal bipyramids, corners with two equivalent O(2)LiCo3 trigonal pyramids, edges with three equivalent O(3)Li2Co3 square pyramids, and  an edgeedge with one O(1)Li2Co3 trigonal bipyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(3), and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.955
_cell_length_b   4.939
_cell_length_c   9.948
_cell_angle_alpha   86.091
_cell_angle_beta   81.458
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   143.263
_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  0.625  0.548  0.749  1.0
  Li  Li1  1  0.875  0.952  0.251  1.0
  Co  Co2  1  0.489  0.495  0.022  1.0
  Co  Co3  1  0.011  0.005  0.978  1.0
  Co  Co4  1  0.250  0.750  0.500  1.0
  Co  Co5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.053  0.686  0.894  1.0
  O  O7  1  0.554  0.218  0.891  1.0
  O  O8  1  0.447  0.814  0.106  1.0
  O  O9  1  0.946  0.282  0.109  1.0
  O  O10  1  0.303  0.076  0.395  1.0
  O  O11  1  0.799  0.611  0.401  1.0
  O  O12  1  0.197  0.424  0.605  1.0
  O  O13  1  0.701  0.889  0.599  1.0
[/CIF]
.