The crystal structure described by Li(CoO2)2 is Spinel structured and crystallizes in the cubic P4_332 space group. Li(1) is bonded to one O(2) and three equivalent O(1) 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 59-61°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded to one Li(1) and three equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.697
_cell_length_b   5.697
_cell_length_c   5.697
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   130.712
_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
  Co  Co0  1  0.375  0.375  0.375  1.0
  Co  Co1  1  0.375  0.375  0.875  1.0
  Co  Co2  1  0.875  0.375  0.375  1.0
  Co  Co3  1  0.375  0.875  0.375  1.0
  Li  Li4  1  0.000  1.000  0.000  1.0
  Li  Li5  1  0.750  0.750  0.750  1.0
  O  O6  1  0.168  0.611  0.611  1.0
  O  O7  1  0.611  0.168  0.611  1.0
  O  O8  1  0.582  0.139  0.139  1.0
  O  O9  1  0.139  0.582  0.139  1.0
  O  O10  1  0.139  0.139  0.582  1.0
  O  O11  1  0.139  0.139  0.139  1.0
  O  O12  1  0.611  0.611  0.168  1.0
  O  O13  1  0.611  0.611  0.611  1.0
[/CIF]
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The crystal structure described by Li(CoO2)2 is Spinel structured and crystallizes in the cubic P4_332 space group. Li(1) is bonded to one O(2) and three equivalent O(1) 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 59-61°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded to one Li(1) and three equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids. is represented by the CIF file [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.697
_cell_length_b   5.697
_cell_length_c   5.697
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   130.712
_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
  Co  Co0  1  0.375  0.375  0.375  1.0
  Co  Co1  1  0.375  0.375  0.875  1.0
  Co  Co2  1  0.875  0.375  0.375  1.0
  Co  Co3  1  0.375  0.875  0.375  1.0
  Li  Li4  1  0.000  1.000  0.000  1.0
  Li  Li5  1  0.750  0.750  0.750  1.0
  O  O6  1  0.168  0.611  0.611  1.0
  O  O7  1  0.611  0.168  0.611  1.0
  O  O8  1  0.582  0.139  0.139  1.0
  O  O9  1  0.139  0.582  0.139  1.0
  O  O10  1  0.139  0.139  0.582  1.0
  O  O11  1  0.139  0.139  0.139  1.0
  O  O12  1  0.611  0.611  0.168  1.0
  O  O13  1  0.611  0.611  0.611  1.0
[/CIF]
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