The material described by Li(CoO2)2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(1) atoms. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 pentagonal pyramids that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-17°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 pentagonal pyramids, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Co(2)O6 octahedra, and  an edgeedge with one Li(2)O6 pentagonal pyramid. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with two equivalent Li(2)O6 pentagonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(2), and two equivalent Co(1) atoms to form OLi2Co3 trigonal bipyramids that share corners with five equivalent O(1)Li2Co3 trigonal bipyramids, corners with two equivalent O(3)LiCo3 trigonal pyramids, edges with four equivalent O(1)Li2Co3 trigonal bipyramids, and edges with two equivalent O(3)LiCo3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Co(1), and two equivalent Co(2) atoms to form OLiCo3 trigonal pyramids that share corners with four equivalent O(1)Li2Co3 trigonal bipyramids, corners with three equivalent O(3)LiCo3 trigonal pyramids, and edges with four equivalent O(1)Li2Co3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.860
_cell_length_b   5.624
_cell_length_c   10.104
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.165
_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  0.520  0.500  0.000  1.0
  Li  Li1  1  0.857  0.500  0.500  1.0
  Li  Li2  1  0.143  0.000  0.000  1.0
  Li  Li3  1  0.480  0.000  0.500  1.0
  Co  Co4  1  0.504  0.000  0.755  1.0
  Co  Co5  1  0.496  0.500  0.745  1.0
  Co  Co6  1  0.504  0.000  0.245  1.0
  Co  Co7  1  0.496  0.500  0.255  1.0
  Co  Co8  1  0.000  0.750  0.750  1.0
  Co  Co9  1  0.000  0.750  0.250  1.0
  Co  Co10  1  0.000  0.250  0.750  1.0
  Co  Co11  1  0.000  0.250  0.250  1.0
  O  O12  1  0.670  0.752  0.350  1.0
  O  O13  1  0.670  0.752  0.650  1.0
  O  O14  1  0.670  0.248  0.350  1.0
  O  O15  1  0.670  0.248  0.650  1.0
  O  O16  1  0.846  0.000  0.850  1.0
  O  O17  1  0.846  0.000  0.150  1.0
  O  O18  1  0.826  0.500  0.845  1.0
  O  O19  1  0.826  0.500  0.155  1.0
  O  O20  1  0.174  0.000  0.345  1.0
  O  O21  1  0.174  0.000  0.655  1.0
  O  O22  1  0.154  0.500  0.350  1.0
  O  O23  1  0.154  0.500  0.650  1.0
  O  O24  1  0.330  0.748  0.150  1.0
  O  O25  1  0.330  0.252  0.150  1.0
  O  O26  1  0.330  0.748  0.850  1.0
  O  O27  1  0.330  0.252  0.850  1.0
[/CIF]
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The material described by Li(CoO2)2 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(3) and four equivalent O(1) atoms. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted LiO6 pentagonal pyramids that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-17°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 pentagonal pyramids, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Co(2)O6 octahedra, and  an edgeedge with one Li(2)O6 pentagonal pyramid. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with two equivalent Li(2)O6 pentagonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(2), and two equivalent Co(1) atoms to form OLi2Co3 trigonal bipyramids that share corners with five equivalent O(1)Li2Co3 trigonal bipyramids, corners with two equivalent O(3)LiCo3 trigonal pyramids, edges with four equivalent O(1)Li2Co3 trigonal bipyramids, and edges with two equivalent O(3)LiCo3 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), and two equivalent Co(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Co(1), and two equivalent Co(2) atoms to form OLiCo3 trigonal pyramids that share corners with four equivalent O(1)Li2Co3 trigonal bipyramids, corners with three equivalent O(3)LiCo3 trigonal pyramids, and edges with four equivalent O(1)Li2Co3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(CoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.860
_cell_length_b   5.624
_cell_length_c   10.104
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.165
_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  0.520  0.500  0.000  1.0
  Li  Li1  1  0.857  0.500  0.500  1.0
  Li  Li2  1  0.143  0.000  0.000  1.0
  Li  Li3  1  0.480  0.000  0.500  1.0
  Co  Co4  1  0.504  0.000  0.755  1.0
  Co  Co5  1  0.496  0.500  0.745  1.0
  Co  Co6  1  0.504  0.000  0.245  1.0
  Co  Co7  1  0.496  0.500  0.255  1.0
  Co  Co8  1  0.000  0.750  0.750  1.0
  Co  Co9  1  0.000  0.750  0.250  1.0
  Co  Co10  1  0.000  0.250  0.750  1.0
  Co  Co11  1  0.000  0.250  0.250  1.0
  O  O12  1  0.670  0.752  0.350  1.0
  O  O13  1  0.670  0.752  0.650  1.0
  O  O14  1  0.670  0.248  0.350  1.0
  O  O15  1  0.670  0.248  0.650  1.0
  O  O16  1  0.846  0.000  0.850  1.0
  O  O17  1  0.846  0.000  0.150  1.0
  O  O18  1  0.826  0.500  0.845  1.0
  O  O19  1  0.826  0.500  0.155  1.0
  O  O20  1  0.174  0.000  0.345  1.0
  O  O21  1  0.174  0.000  0.655  1.0
  O  O22  1  0.154  0.500  0.350  1.0
  O  O23  1  0.154  0.500  0.650  1.0
  O  O24  1  0.330  0.748  0.150  1.0
  O  O25  1  0.330  0.252  0.150  1.0
  O  O26  1  0.330  0.748  0.850  1.0
  O  O27  1  0.330  0.252  0.850  1.0
[/CIF]
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