The material described by Li(CoO2)2 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra,  an edgeedge with one 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 edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(4) and four equivalent O(2) 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(1)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) 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(3) and four equivalent O(1) 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 9-11°. In the fourth Co site, Co(4) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Co(4)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(2), and two equivalent Co(3) atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(4), and two equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(3), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), and two equivalent Co(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.843
_cell_length_b   4.820
_cell_length_c   5.106
_cell_angle_alpha   108.157
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   66.473
_cell_formula_units_Z   1
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
  Co  Co0  1  1.000  0.500  0.500  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  1.000  0.000  0.000  1.0
  O  O3  1  0.500  0.266  0.292  1.0
  O  O4  1  0.500  0.734  0.708  1.0
  O  O5  1  0.000  0.232  0.698  1.0
  O  O6  1  1.000  0.768  0.302  1.0
[/CIF]
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The material described by Li(CoO2)2 crystallizes in the monoclinic P2/m space group. Li(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra,  an edgeedge with one 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 edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(4) and four equivalent O(2) 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(1)O6 octahedra, and edges with four equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-12°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(3) 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(3) and four equivalent O(1) 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 9-11°. In the fourth Co site, Co(4) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Co(4)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(2), and two equivalent Co(3) atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(4), and two equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(3), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), and two equivalent Co(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.843
_cell_length_b   4.820
_cell_length_c   5.106
_cell_angle_alpha   108.157
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   66.473
_cell_formula_units_Z   1
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
  Co  Co0  1  1.000  0.500  0.500  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  1.000  0.000  0.000  1.0
  O  O3  1  0.500  0.266  0.292  1.0
  O  O4  1  0.500  0.734  0.708  1.0
  O  O5  1  0.000  0.232  0.698  1.0
  O  O6  1  1.000  0.768  0.302  1.0
[/CIF]
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