The compound described by Lix0CoO2 is Rutile-like structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. 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 distorted T-shaped geometry to one Co(2) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped 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(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.610
_cell_length_b   5.610
_cell_length_c   8.552
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   233.085
_cell_formula_units_Z   8
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  0.167  0.833  0.211  1.0
  Co  Co1  1  0.333  0.667  0.485  1.0
  Co  Co2  1  0.167  0.335  0.211  1.0
  Co  Co3  1  0.665  0.833  0.211  1.0
  Co  Co4  1  0.335  0.167  0.711  1.0
  Co  Co5  1  0.667  0.333  0.985  1.0
  Co  Co6  1  0.833  0.665  0.711  1.0
  Co  Co7  1  0.833  0.167  0.711  1.0
  O  O8  1  0.164  0.836  0.602  1.0
  O  O9  1  0.042  0.521  0.341  1.0
  O  O10  1  0.333  0.667  0.099  1.0
  O  O11  1  0.000  0.000  0.318  1.0
  O  O12  1  0.000  0.000  0.818  1.0
  O  O13  1  0.164  0.327  0.602  1.0
  O  O14  1  0.479  0.958  0.341  1.0
  O  O15  1  0.479  0.521  0.341  1.0
  O  O16  1  0.327  0.164  0.102  1.0
  O  O17  1  0.673  0.836  0.602  1.0
  O  O18  1  0.521  0.479  0.841  1.0
  O  O19  1  0.521  0.042  0.841  1.0
  O  O20  1  0.667  0.333  0.599  1.0
  O  O21  1  0.836  0.673  0.102  1.0
  O  O22  1  0.958  0.479  0.841  1.0
  O  O23  1  0.836  0.164  0.102  1.0
[/CIF]
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The compound described by Lix0CoO2 is Rutile-like structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. 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 distorted T-shaped geometry to one Co(2) and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped 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(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.610
_cell_length_b   5.610
_cell_length_c   8.552
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   233.085
_cell_formula_units_Z   8
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  0.167  0.833  0.211  1.0
  Co  Co1  1  0.333  0.667  0.485  1.0
  Co  Co2  1  0.167  0.335  0.211  1.0
  Co  Co3  1  0.665  0.833  0.211  1.0
  Co  Co4  1  0.335  0.167  0.711  1.0
  Co  Co5  1  0.667  0.333  0.985  1.0
  Co  Co6  1  0.833  0.665  0.711  1.0
  Co  Co7  1  0.833  0.167  0.711  1.0
  O  O8  1  0.164  0.836  0.602  1.0
  O  O9  1  0.042  0.521  0.341  1.0
  O  O10  1  0.333  0.667  0.099  1.0
  O  O11  1  0.000  0.000  0.318  1.0
  O  O12  1  0.000  0.000  0.818  1.0
  O  O13  1  0.164  0.327  0.602  1.0
  O  O14  1  0.479  0.958  0.341  1.0
  O  O15  1  0.479  0.521  0.341  1.0
  O  O16  1  0.327  0.164  0.102  1.0
  O  O17  1  0.673  0.836  0.602  1.0
  O  O18  1  0.521  0.479  0.841  1.0
  O  O19  1  0.521  0.042  0.841  1.0
  O  O20  1  0.667  0.333  0.599  1.0
  O  O21  1  0.836  0.673  0.102  1.0
  O  O22  1  0.958  0.479  0.841  1.0
  O  O23  1  0.836  0.164  0.102  1.0
[/CIF]
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