The crystal structure described by Li(CoO2)2 is Spinel-like structured and crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(1) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Co site, Co(2) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the third Co site, Co(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Co(3) atom. In the third 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 corner and edge-sharing OLiCo3 tetrahedra. In the fourth O site, O(3) is bonded to one Li(1), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiCo3 tetrahedra. In the fifth O site, O(4) is bonded to one Li(2), one Co(3), and two equivalent Co(1) atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the sixth O site, O(5) is bonded to one Li(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-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   5.729
_cell_length_b   5.729
_cell_length_c   9.404
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.879
_symmetry_Int_Tables_number   1
_cell_volume   267.675
_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  0.332  0.668  0.395  1.0
  Li  Li1  1  0.001  0.999  0.496  1.0
  Li  Li2  1  0.999  0.001  0.996  1.0
  Li  Li3  1  0.668  0.332  0.895  1.0
  Co  Co4  1  0.170  0.338  0.712  1.0
  Co  Co5  1  0.335  0.665  0.987  1.0
  Co  Co6  1  0.662  0.830  0.712  1.0
  Co  Co7  1  0.169  0.831  0.713  1.0
  Co  Co8  1  0.831  0.169  0.213  1.0
  Co  Co9  1  0.665  0.335  0.487  1.0
  Co  Co10  1  0.338  0.170  0.212  1.0
  Co  Co11  1  0.830  0.662  0.212  1.0
  O  O12  1  0.171  0.327  0.105  1.0
  O  O13  1  0.482  0.518  0.834  1.0
  O  O14  1  0.334  0.666  0.611  1.0
  O  O15  1  0.000  1.000  0.806  1.0
  O  O16  1  1.000  0.000  0.306  1.0
  O  O17  1  0.673  0.829  0.105  1.0
  O  O18  1  0.040  0.511  0.837  1.0
  O  O19  1  0.489  0.960  0.837  1.0
  O  O20  1  0.836  0.164  0.605  1.0
  O  O21  1  0.164  0.836  0.105  1.0
  O  O22  1  0.511  0.040  0.337  1.0
  O  O23  1  0.960  0.489  0.337  1.0
  O  O24  1  0.666  0.334  0.111  1.0
  O  O25  1  0.327  0.171  0.605  1.0
  O  O26  1  0.518  0.482  0.334  1.0
  O  O27  1  0.829  0.673  0.605  1.0
[/CIF]
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The crystal structure described by Li(CoO2)2 is Spinel-like structured and crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(5) atoms to form LiO4 tetrahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(3)O6 octahedra, and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(4), one O(6), and two equivalent O(1) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the second Co site, Co(2) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(3)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-53°. In the third Co site, Co(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Co(3) atom. In the third 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 corner and edge-sharing OLiCo3 tetrahedra. In the fourth O site, O(3) is bonded to one Li(1), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiCo3 tetrahedra. In the fifth O site, O(4) is bonded to one Li(2), one Co(3), and two equivalent Co(1) atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the sixth O site, O(5) is bonded to one Li(1), one Co(1), one Co(2), and one Co(3) atom to form a mixture of distorted corner and edge-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   5.729
_cell_length_b   5.729
_cell_length_c   9.404
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.879
_symmetry_Int_Tables_number   1
_cell_volume   267.675
_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  0.332  0.668  0.395  1.0
  Li  Li1  1  0.001  0.999  0.496  1.0
  Li  Li2  1  0.999  0.001  0.996  1.0
  Li  Li3  1  0.668  0.332  0.895  1.0
  Co  Co4  1  0.170  0.338  0.712  1.0
  Co  Co5  1  0.335  0.665  0.987  1.0
  Co  Co6  1  0.662  0.830  0.712  1.0
  Co  Co7  1  0.169  0.831  0.713  1.0
  Co  Co8  1  0.831  0.169  0.213  1.0
  Co  Co9  1  0.665  0.335  0.487  1.0
  Co  Co10  1  0.338  0.170  0.212  1.0
  Co  Co11  1  0.830  0.662  0.212  1.0
  O  O12  1  0.171  0.327  0.105  1.0
  O  O13  1  0.482  0.518  0.834  1.0
  O  O14  1  0.334  0.666  0.611  1.0
  O  O15  1  0.000  1.000  0.806  1.0
  O  O16  1  1.000  0.000  0.306  1.0
  O  O17  1  0.673  0.829  0.105  1.0
  O  O18  1  0.040  0.511  0.837  1.0
  O  O19  1  0.489  0.960  0.837  1.0
  O  O20  1  0.836  0.164  0.605  1.0
  O  O21  1  0.164  0.836  0.105  1.0
  O  O22  1  0.511  0.040  0.337  1.0
  O  O23  1  0.960  0.489  0.337  1.0
  O  O24  1  0.666  0.334  0.111  1.0
  O  O25  1  0.327  0.171  0.605  1.0
  O  O26  1  0.518  0.482  0.334  1.0
  O  O27  1  0.829  0.673  0.605  1.0
[/CIF]
.