The material described by Lix0CoO2 crystallizes in the trigonal P3m1 space group. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form CoO6 octahedra that share  a cornercorner with one Co(6)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form CoO6 octahedra that share  a cornercorner with one Co(4)O4 tetrahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. In the third Co site, Co(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form edge-sharing CoO6 octahedra. In the fourth Co site, Co(4) is bonded to one O(10) and three equivalent O(4) atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the fifth Co site, Co(5) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Co(6)O4 tetrahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with four equivalent Co(5)O6 octahedra. In the sixth Co site, Co(6) is bonded to one O(6) and three equivalent O(11) atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a trigonal planar geometry to one Co(6) and two equivalent Co(5) atoms. In the second O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co(5) atoms. In the third O site, O(1) is bonded in a water-like geometry to two equivalent Co(1) atoms. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms. In the fifth O site, O(3) is bonded in a water-like geometry to two equivalent Co(2) atoms. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. In the seventh O site, O(5) is bonded in a distorted T-shaped geometry to three equivalent Co(2) atoms. In the eighth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Co(6) and three equivalent Co(1) atoms. In the ninth O site, O(7) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(5) atoms. In the tenth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Co(3) and two equivalent Co(2) atoms. In the eleventh O site, O(9) is bonded in a distorted T-shaped geometry to three equivalent Co(5) atoms. In the twelfth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Co(4) and three equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_CoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.653
_cell_length_b   5.653
_cell_length_c   13.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   387.289
_cell_formula_units_Z   12
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  0.839  0.161  0.833  1.0
  Co  Co1  1  0.839  0.678  0.833  1.0
  Co  Co2  1  0.506  0.494  0.500  1.0
  Co  Co3  1  0.322  0.161  0.833  1.0
  Co  Co4  1  0.506  0.011  0.500  1.0
  Co  Co5  1  0.333  0.667  0.337  1.0
  Co  Co6  1  0.333  0.667  0.712  1.0
  Co  Co7  1  0.168  0.832  0.169  1.0
  Co  Co8  1  0.989  0.494  0.500  1.0
  Co  Co9  1  0.168  0.335  0.169  1.0
  Co  Co10  1  0.665  0.832  0.169  1.0
  Co  Co11  1  0.667  0.333  0.043  1.0
  O  O12  1  0.149  0.851  0.901  1.0
  O  O13  1  0.000  0.000  0.761  1.0
  O  O14  1  0.149  0.297  0.901  1.0
  O  O15  1  0.703  0.851  0.901  1.0
  O  O16  1  0.819  0.181  0.565  1.0
  O  O17  1  0.994  0.497  0.762  1.0
  O  O18  1  0.667  0.333  0.429  1.0
  O  O19  1  0.503  0.006  0.762  1.0
  O  O20  1  0.667  0.333  0.907  1.0
  O  O21  1  0.819  0.638  0.565  1.0
  O  O22  1  0.362  0.181  0.565  1.0
  O  O23  1  0.503  0.497  0.762  1.0
  O  O24  1  0.479  0.521  0.246  1.0
  O  O25  1  0.627  0.813  0.422  1.0
  O  O26  1  0.187  0.373  0.422  1.0
  O  O27  1  0.333  0.667  0.100  1.0
  O  O28  1  0.333  0.667  0.575  1.0
  O  O29  1  0.479  0.959  0.246  1.0
  O  O30  1  0.041  0.521  0.246  1.0
  O  O31  1  0.187  0.813  0.422  1.0
  O  O32  1  0.323  0.162  0.098  1.0
  O  O33  1  0.838  0.677  0.098  1.0
  O  O34  1  0.000  0.000  0.236  1.0
  O  O35  1  0.838  0.162  0.098  1.0
[/CIF]
.
The material described by Lix0CoO2 crystallizes in the trigonal P3m1 space group. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(6), two equivalent O(1), and two equivalent O(4) atoms to form CoO6 octahedra that share  a cornercorner with one Co(6)O4 tetrahedra, corners with two equivalent Co(4)O4 tetrahedra, and edges with four equivalent Co(1)O6 octahedra. In the second Co site, Co(2) is bonded to one O(10), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form CoO6 octahedra that share  a cornercorner with one Co(4)O4 tetrahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. In the third Co site, Co(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form edge-sharing CoO6 octahedra. In the fourth Co site, Co(4) is bonded to one O(10) and three equivalent O(4) atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-58°. In the fifth Co site, Co(5) is bonded to one O(12), one O(9), two equivalent O(11), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with two equivalent Co(6)O4 tetrahedra,  an edgeedge with one Co(3)O6 octahedra, and edges with four equivalent Co(5)O6 octahedra. In the sixth Co site, Co(6) is bonded to one O(6) and three equivalent O(11) atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-59°. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a trigonal planar geometry to one Co(6) and two equivalent Co(5) atoms. In the second O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co(5) atoms. In the third O site, O(1) is bonded in a water-like geometry to two equivalent Co(1) atoms. In the fourth O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms. In the fifth O site, O(3) is bonded in a water-like geometry to two equivalent Co(2) atoms. In the sixth O site, O(4) is bonded in a trigonal planar geometry to one Co(4) and two equivalent Co(1) atoms. In the seventh O site, O(5) is bonded in a distorted T-shaped geometry to three equivalent Co(2) atoms. In the eighth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Co(6) and three equivalent Co(1) atoms. In the ninth O site, O(7) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(5) atoms. In the tenth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Co(3) and two equivalent Co(2) atoms. In the eleventh O site, O(9) is bonded in a distorted T-shaped geometry to three equivalent Co(5) atoms. In the twelfth O site, O(10) is bonded in a distorted trigonal pyramidal geometry to one Co(4) and three equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_CoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.653
_cell_length_b   5.653
_cell_length_c   13.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   387.289
_cell_formula_units_Z   12
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  0.839  0.161  0.833  1.0
  Co  Co1  1  0.839  0.678  0.833  1.0
  Co  Co2  1  0.506  0.494  0.500  1.0
  Co  Co3  1  0.322  0.161  0.833  1.0
  Co  Co4  1  0.506  0.011  0.500  1.0
  Co  Co5  1  0.333  0.667  0.337  1.0
  Co  Co6  1  0.333  0.667  0.712  1.0
  Co  Co7  1  0.168  0.832  0.169  1.0
  Co  Co8  1  0.989  0.494  0.500  1.0
  Co  Co9  1  0.168  0.335  0.169  1.0
  Co  Co10  1  0.665  0.832  0.169  1.0
  Co  Co11  1  0.667  0.333  0.043  1.0
  O  O12  1  0.149  0.851  0.901  1.0
  O  O13  1  0.000  0.000  0.761  1.0
  O  O14  1  0.149  0.297  0.901  1.0
  O  O15  1  0.703  0.851  0.901  1.0
  O  O16  1  0.819  0.181  0.565  1.0
  O  O17  1  0.994  0.497  0.762  1.0
  O  O18  1  0.667  0.333  0.429  1.0
  O  O19  1  0.503  0.006  0.762  1.0
  O  O20  1  0.667  0.333  0.907  1.0
  O  O21  1  0.819  0.638  0.565  1.0
  O  O22  1  0.362  0.181  0.565  1.0
  O  O23  1  0.503  0.497  0.762  1.0
  O  O24  1  0.479  0.521  0.246  1.0
  O  O25  1  0.627  0.813  0.422  1.0
  O  O26  1  0.187  0.373  0.422  1.0
  O  O27  1  0.333  0.667  0.100  1.0
  O  O28  1  0.333  0.667  0.575  1.0
  O  O29  1  0.479  0.959  0.246  1.0
  O  O30  1  0.041  0.521  0.246  1.0
  O  O31  1  0.187  0.813  0.422  1.0
  O  O32  1  0.323  0.162  0.098  1.0
  O  O33  1  0.838  0.677  0.098  1.0
  O  O34  1  0.000  0.000  0.236  1.0
  O  O35  1  0.838  0.162  0.098  1.0
[/CIF]
.