The structure described by LiCoO2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with nine equivalent Co(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-48°. Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with nine equivalent Li(1)O6 octahedra, edges with three 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 3-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLi3Co3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_LiCoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.939
_cell_length_b   2.939
_cell_length_c   9.860
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   73.734
_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  0.667  0.333  0.258  1.0
  Li  Li1  1  0.333  0.667  0.758  1.0
  Co  Co2  1  0.667  0.333  0.001  1.0
  Co  Co3  1  0.333  0.667  0.501  1.0
  O  O4  1  0.000  0.000  0.887  1.0
  O  O5  1  0.000  0.000  0.387  1.0
  O  O6  1  0.667  0.333  0.613  1.0
  O  O7  1  0.333  0.667  0.113  1.0
[/CIF]
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The structure described by LiCoO2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with nine equivalent Co(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-48°. Co(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form CoO6 octahedra that share corners with nine equivalent Li(1)O6 octahedra, edges with three 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 3-48°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLi3Co3 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_LiCoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.939
_cell_length_b   2.939
_cell_length_c   9.860
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   73.734
_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  0.667  0.333  0.258  1.0
  Li  Li1  1  0.333  0.667  0.758  1.0
  Co  Co2  1  0.667  0.333  0.001  1.0
  Co  Co3  1  0.333  0.667  0.501  1.0
  O  O4  1  0.000  0.000  0.887  1.0
  O  O5  1  0.000  0.000  0.387  1.0
  O  O6  1  0.667  0.333  0.613  1.0
  O  O7  1  0.333  0.667  0.113  1.0
[/CIF]
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