The compound described by LiCoO2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Co(1), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Co(1), one O(2), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to two equivalent Co(1) and two equivalent O(5) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(3), one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Co site, Co(2) is bonded in a distorted linear geometry to two equivalent O(1) atoms. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to one Co(1), one O(2), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Co(1) and one Co(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one Co(3), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Li(1) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.953
_cell_length_b   5.003
_cell_length_c   7.573
_cell_angle_alpha   108.771
_cell_angle_beta   102.851
_cell_angle_gamma   99.450
_symmetry_Int_Tables_number   1
_cell_volume   167.512
_cell_formula_units_Z   5
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  0.798  0.500  0.415  1.0
  Li  Li1  1  0.613  0.510  0.779  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.387  0.490  0.221  1.0
  Li  Li4  1  0.202  0.500  0.585  1.0
  Co  Co5  1  0.408  0.004  0.695  1.0
  Co  Co6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.798  0.998  0.899  1.0
  Co  Co8  1  0.202  0.002  0.101  1.0
  Co  Co9  1  0.592  0.996  0.305  1.0
  O  O10  1  0.180  0.223  0.858  1.0
  O  O11  1  0.399  0.778  0.949  1.0
  O  O12  1  0.582  0.775  0.548  1.0
  O  O13  1  0.997  0.242  0.231  1.0
  O  O14  1  0.780  0.224  0.666  1.0
  O  O15  1  0.220  0.776  0.334  1.0
  O  O16  1  0.003  0.758  0.769  1.0
  O  O17  1  0.418  0.225  0.452  1.0
  O  O18  1  0.601  0.222  0.051  1.0
  O  O19  1  0.820  0.777  0.142  1.0
[/CIF]
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The compound described by LiCoO2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one Co(1), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Co(1), one O(2), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to two equivalent Co(1) and two equivalent O(5) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(3), one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Co site, Co(2) is bonded in a distorted linear geometry to two equivalent O(1) atoms. In the third Co site, Co(3) is bonded in a 2-coordinate geometry to one Co(1), one O(2), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Co(1) and one Co(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one Co(3), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Li(1) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Co(1), and one Co(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.953
_cell_length_b   5.003
_cell_length_c   7.573
_cell_angle_alpha   108.771
_cell_angle_beta   102.851
_cell_angle_gamma   99.450
_symmetry_Int_Tables_number   1
_cell_volume   167.512
_cell_formula_units_Z   5
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  0.798  0.500  0.415  1.0
  Li  Li1  1  0.613  0.510  0.779  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.387  0.490  0.221  1.0
  Li  Li4  1  0.202  0.500  0.585  1.0
  Co  Co5  1  0.408  0.004  0.695  1.0
  Co  Co6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.798  0.998  0.899  1.0
  Co  Co8  1  0.202  0.002  0.101  1.0
  Co  Co9  1  0.592  0.996  0.305  1.0
  O  O10  1  0.180  0.223  0.858  1.0
  O  O11  1  0.399  0.778  0.949  1.0
  O  O12  1  0.582  0.775  0.548  1.0
  O  O13  1  0.997  0.242  0.231  1.0
  O  O14  1  0.780  0.224  0.666  1.0
  O  O15  1  0.220  0.776  0.334  1.0
  O  O16  1  0.003  0.758  0.769  1.0
  O  O17  1  0.418  0.225  0.452  1.0
  O  O18  1  0.601  0.222  0.051  1.0
  O  O19  1  0.820  0.777  0.142  1.0
[/CIF]
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