The crystal structure described by Li2(CoO2)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with six equivalent Co(1)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-52°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Co(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Co(1)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(4), and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing OLi2Co3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Co3 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(4), and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing OLi2Co3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Co3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Co(4), and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing OLi2Co3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Co3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2(CoO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.878
_cell_length_b   4.898
_cell_length_c   9.961
_cell_angle_alpha   85.115
_cell_angle_beta   80.584
_cell_angle_gamma   60.221
_symmetry_Int_Tables_number   1
_cell_volume   203.767
_cell_formula_units_Z   2
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  0.917  0.833  0.747  1.0
  Li  Li1  1  0.584  0.500  0.744  1.0
  Li  Li2  1  0.083  0.167  0.253  1.0
  Li  Li3  1  0.416  0.500  0.256  1.0
  Co  Co4  1  0.833  0.833  0.008  1.0
  Co  Co5  1  0.167  0.167  0.992  1.0
  Co  Co6  1  0.334  0.835  0.500  1.0
  Co  Co7  1  0.500  0.500  0.000  1.0
  Co  Co8  1  0.666  0.165  0.500  1.0
  Co  Co9  1  0.000  0.500  0.500  1.0
  O  O10  1  0.038  0.832  0.398  1.0
  O  O11  1  0.199  0.817  0.892  1.0
  O  O12  1  0.356  0.177  0.396  1.0
  O  O13  1  0.550  0.163  0.896  1.0
  O  O14  1  0.703  0.495  0.399  1.0
  O  O15  1  0.801  0.183  0.108  1.0
  O  O16  1  0.856  0.518  0.896  1.0
  O  O17  1  0.962  0.168  0.602  1.0
  O  O18  1  0.144  0.482  0.104  1.0
  O  O19  1  0.297  0.505  0.601  1.0
  O  O20  1  0.450  0.837  0.104  1.0
  O  O21  1  0.644  0.823  0.604  1.0
[/CIF]
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The crystal structure described by Li2(CoO2)3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, corners with three equivalent Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and  a faceface with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-51°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO6 octahedra that share  a cornercorner with one Co(4)O6 octahedra, corners with two equivalent Co(2)O6 octahedra, corners with six equivalent Co(1)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and  a faceface with one Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-52°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with six equivalent Li(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, edges with three equivalent Co(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Co(2)O6 octahedra, and edges with three equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-11°. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Co(1)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with six equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(4), and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing OLi2Co3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Co3 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(4), and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing OLi2Co3 square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Co3 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Co(4), and two equivalent Co(2) atoms to form a mixture of corner and edge-sharing OLi2Co3 square pyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Co(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLi2Co3 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2(CoO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.878
_cell_length_b   4.898
_cell_length_c   9.961
_cell_angle_alpha   85.115
_cell_angle_beta   80.584
_cell_angle_gamma   60.221
_symmetry_Int_Tables_number   1
_cell_volume   203.767
_cell_formula_units_Z   2
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  0.917  0.833  0.747  1.0
  Li  Li1  1  0.584  0.500  0.744  1.0
  Li  Li2  1  0.083  0.167  0.253  1.0
  Li  Li3  1  0.416  0.500  0.256  1.0
  Co  Co4  1  0.833  0.833  0.008  1.0
  Co  Co5  1  0.167  0.167  0.992  1.0
  Co  Co6  1  0.334  0.835  0.500  1.0
  Co  Co7  1  0.500  0.500  0.000  1.0
  Co  Co8  1  0.666  0.165  0.500  1.0
  Co  Co9  1  0.000  0.500  0.500  1.0
  O  O10  1  0.038  0.832  0.398  1.0
  O  O11  1  0.199  0.817  0.892  1.0
  O  O12  1  0.356  0.177  0.396  1.0
  O  O13  1  0.550  0.163  0.896  1.0
  O  O14  1  0.703  0.495  0.399  1.0
  O  O15  1  0.801  0.183  0.108  1.0
  O  O16  1  0.856  0.518  0.896  1.0
  O  O17  1  0.962  0.168  0.602  1.0
  O  O18  1  0.144  0.482  0.104  1.0
  O  O19  1  0.297  0.505  0.601  1.0
  O  O20  1  0.450  0.837  0.104  1.0
  O  O21  1  0.644  0.823  0.604  1.0
[/CIF]
.