The material described by Li3(CoO2)4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi2Co3 square pyramids that share corners with three equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li2Co3 square pyramids, corners with four equivalent O(2)Li2Co3 square pyramids, edges with three equivalent O(3)Li3Co3 octahedra,  an edgeedge with one O(1)Li2Co3 square pyramid, and edges with four equivalent O(2)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles range from 3-4°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(2), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share corners with two equivalent O(1)Li2Co3 square pyramids, corners with seven equivalent O(2)Li2Co3 square pyramids, edges with four equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li2Co3 square pyramids, and edges with two equivalent O(2)Li2Co3 square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(1)Li2Co3 square pyramids,  an edgeedge with one O(3)Li3Co3 octahedra, edges with three equivalent O(1)Li2Co3 square pyramids, and edges with eight equivalent O(2)Li2Co3 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   5.871
_cell_length_c   5.207
_cell_angle_alpha   73.288
_cell_angle_beta   73.288
_cell_angle_gamma   60.165
_symmetry_Int_Tables_number   1
_cell_volume   146.845
_cell_formula_units_Z   1
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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.244  0.244  0.021  1.0
  Co  Co4  1  0.753  0.247  0.000  1.0
  Co  Co5  1  0.247  0.753  0.000  1.0
  Co  Co6  1  0.756  0.756  0.979  1.0
  O  O7  1  0.125  0.125  0.786  1.0
  O  O8  1  0.605  0.128  0.787  1.0
  O  O9  1  0.128  0.605  0.787  1.0
  O  O10  1  0.623  0.623  0.765  1.0
  O  O11  1  0.875  0.875  0.214  1.0
  O  O12  1  0.395  0.872  0.213  1.0
  O  O13  1  0.872  0.395  0.213  1.0
  O  O14  1  0.377  0.377  0.235  1.0
[/CIF]
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The material described by Li3(CoO2)4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the second Li site, Li(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-13°. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi2Co3 square pyramids that share corners with three equivalent O(3)Li3Co3 octahedra, corners with two equivalent O(1)Li2Co3 square pyramids, corners with four equivalent O(2)Li2Co3 square pyramids, edges with three equivalent O(3)Li3Co3 octahedra,  an edgeedge with one O(1)Li2Co3 square pyramid, and edges with four equivalent O(2)Li2Co3 square pyramids. The corner-sharing octahedral tilt angles range from 3-4°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(2), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share corners with two equivalent O(1)Li2Co3 square pyramids, corners with seven equivalent O(2)Li2Co3 square pyramids, edges with four equivalent O(3)Li3Co3 octahedra, edges with two equivalent O(1)Li2Co3 square pyramids, and edges with two equivalent O(2)Li2Co3 square pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), one Co(1), and two equivalent Co(2) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(3)Li3Co3 octahedra, corners with three equivalent O(1)Li2Co3 square pyramids,  an edgeedge with one O(3)Li3Co3 octahedra, edges with three equivalent O(1)Li2Co3 square pyramids, and edges with eight equivalent O(2)Li2Co3 square pyramids. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   5.871
_cell_length_c   5.207
_cell_angle_alpha   73.288
_cell_angle_beta   73.288
_cell_angle_gamma   60.165
_symmetry_Int_Tables_number   1
_cell_volume   146.845
_cell_formula_units_Z   1
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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.244  0.244  0.021  1.0
  Co  Co4  1  0.753  0.247  0.000  1.0
  Co  Co5  1  0.247  0.753  0.000  1.0
  Co  Co6  1  0.756  0.756  0.979  1.0
  O  O7  1  0.125  0.125  0.786  1.0
  O  O8  1  0.605  0.128  0.787  1.0
  O  O9  1  0.128  0.605  0.787  1.0
  O  O10  1  0.623  0.623  0.765  1.0
  O  O11  1  0.875  0.875  0.214  1.0
  O  O12  1  0.395  0.872  0.213  1.0
  O  O13  1  0.872  0.395  0.213  1.0
  O  O14  1  0.377  0.377  0.235  1.0
[/CIF]
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