The material described by Li(CoO2)2 is Spinel-like structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-61°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.702
_cell_length_b   5.702
_cell_length_c   8.096
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   263.197
_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  0.500  0.742  0.000  1.0
  Li  Li1  1  0.500  0.258  0.500  1.0
  Li  Li2  1  0.742  0.500  0.250  1.0
  Li  Li3  1  0.258  0.500  0.750  1.0
  Co  Co4  1  0.745  0.000  0.250  1.0
  Co  Co5  1  0.755  0.755  0.625  1.0
  Co  Co6  1  0.755  0.245  0.875  1.0
  Co  Co7  1  0.000  0.745  0.000  1.0
  Co  Co8  1  0.000  0.255  0.500  1.0
  Co  Co9  1  0.245  0.755  0.375  1.0
  Co  Co10  1  0.245  0.245  0.125  1.0
  Co  Co11  1  0.255  0.000  0.750  1.0
  O  O12  1  0.514  0.767  0.260  1.0
  O  O13  1  0.514  0.233  0.240  1.0
  O  O14  1  0.767  0.514  0.990  1.0
  O  O15  1  0.767  0.486  0.510  1.0
  O  O16  1  0.764  0.988  0.015  1.0
  O  O17  1  0.764  0.012  0.485  1.0
  O  O18  1  0.988  0.764  0.235  1.0
  O  O19  1  0.988  0.236  0.265  1.0
  O  O20  1  0.012  0.764  0.765  1.0
  O  O21  1  0.012  0.236  0.735  1.0
  O  O22  1  0.236  0.012  0.515  1.0
  O  O23  1  0.236  0.988  0.985  1.0
  O  O24  1  0.233  0.514  0.010  1.0
  O  O25  1  0.233  0.486  0.490  1.0
  O  O26  1  0.486  0.767  0.740  1.0
  O  O27  1  0.486  0.233  0.760  1.0
[/CIF]
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The material described by Li(CoO2)2 is Spinel-like structured and crystallizes in the tetragonal P4_322 space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form CoO4 tetrahedra that share corners with six equivalent Li(1)O6 octahedra and corners with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-61°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.702
_cell_length_b   5.702
_cell_length_c   8.096
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   263.197
_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  0.500  0.742  0.000  1.0
  Li  Li1  1  0.500  0.258  0.500  1.0
  Li  Li2  1  0.742  0.500  0.250  1.0
  Li  Li3  1  0.258  0.500  0.750  1.0
  Co  Co4  1  0.745  0.000  0.250  1.0
  Co  Co5  1  0.755  0.755  0.625  1.0
  Co  Co6  1  0.755  0.245  0.875  1.0
  Co  Co7  1  0.000  0.745  0.000  1.0
  Co  Co8  1  0.000  0.255  0.500  1.0
  Co  Co9  1  0.245  0.755  0.375  1.0
  Co  Co10  1  0.245  0.245  0.125  1.0
  Co  Co11  1  0.255  0.000  0.750  1.0
  O  O12  1  0.514  0.767  0.260  1.0
  O  O13  1  0.514  0.233  0.240  1.0
  O  O14  1  0.767  0.514  0.990  1.0
  O  O15  1  0.767  0.486  0.510  1.0
  O  O16  1  0.764  0.988  0.015  1.0
  O  O17  1  0.764  0.012  0.485  1.0
  O  O18  1  0.988  0.764  0.235  1.0
  O  O19  1  0.988  0.236  0.265  1.0
  O  O20  1  0.012  0.764  0.765  1.0
  O  O21  1  0.012  0.236  0.735  1.0
  O  O22  1  0.236  0.012  0.515  1.0
  O  O23  1  0.236  0.988  0.985  1.0
  O  O24  1  0.233  0.514  0.010  1.0
  O  O25  1  0.233  0.486  0.490  1.0
  O  O26  1  0.486  0.767  0.740  1.0
  O  O27  1  0.486  0.233  0.760  1.0
[/CIF]
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