The crystal structure described by Lix0CoO2 is Rutile-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Co site, Co(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to 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   2.819
_cell_length_b   6.801
_cell_length_c   6.790
_cell_angle_alpha   87.734
_cell_angle_beta   78.016
_cell_angle_gamma   78.036
_symmetry_Int_Tables_number   1
_cell_volume   124.587
_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
  Co  Co0  1  0.653  0.182  0.517  1.0
  Co  Co1  1  0.169  0.484  0.183  1.0
  Co  Co2  1  0.835  0.517  0.819  1.0
  Co  Co3  1  0.351  0.818  0.486  1.0
  O  O4  1  0.840  0.705  0.621  1.0
  O  O5  1  0.460  0.382  0.703  1.0
  O  O6  1  0.544  0.618  0.299  1.0
  O  O7  1  0.164  0.296  0.381  1.0
  O  O8  1  0.156  0.048  0.644  1.0
  O  O9  1  0.800  0.357  0.047  1.0
  O  O10  1  0.848  0.952  0.358  1.0
  O  O11  1  0.203  0.644  0.955  1.0
[/CIF]
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The crystal structure described by Lix0CoO2 is Rutile-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Co site, Co(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1) and two equivalent Co(2) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to 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   2.819
_cell_length_b   6.801
_cell_length_c   6.790
_cell_angle_alpha   87.734
_cell_angle_beta   78.016
_cell_angle_gamma   78.036
_symmetry_Int_Tables_number   1
_cell_volume   124.587
_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
  Co  Co0  1  0.653  0.182  0.517  1.0
  Co  Co1  1  0.169  0.484  0.183  1.0
  Co  Co2  1  0.835  0.517  0.819  1.0
  Co  Co3  1  0.351  0.818  0.486  1.0
  O  O4  1  0.840  0.705  0.621  1.0
  O  O5  1  0.460  0.382  0.703  1.0
  O  O6  1  0.544  0.618  0.299  1.0
  O  O7  1  0.164  0.296  0.381  1.0
  O  O8  1  0.156  0.048  0.644  1.0
  O  O9  1  0.800  0.357  0.047  1.0
  O  O10  1  0.848  0.952  0.358  1.0
  O  O11  1  0.203  0.644  0.955  1.0
[/CIF]
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