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(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)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 0-12°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Co(3)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 0-12°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent 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. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Co(1), and one Co(3) atom to form OLi3Co2 square pyramids that share corners with two equivalent O(2)Li2Co3 square pyramids, corners with two equivalent O(3)LiCo4 square pyramids, corners with five equivalent O(1)Li3Co2 square pyramids, edges with four equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li2Co3 square pyramids, and edges with two equivalent O(3)LiCo4 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(3), and two equivalent Co(2) atoms to form OLi2Co3 square pyramids that share corners with two equivalent O(1)Li3Co2 square pyramids, corners with two equivalent O(3)LiCo4 square pyramids, corners with five equivalent O(2)Li2Co3 square pyramids, edges with four equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(1)Li3Co2 square pyramids, and edges with two equivalent O(3)LiCo4 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Co(1), one Co(3), and two equivalent Co(2) atoms to form OLiCo4 square pyramids that share corners with two equivalent O(2)Li2Co3 square pyramids, corners with two equivalent O(1)Li3Co2 square pyramids, corners with five equivalent O(3)LiCo4 square pyramids, edges with four equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li2Co3 square pyramids, and edges with two equivalent O(1)Li3Co2 square pyramids. In the fourth O site, O(4) 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 six equivalent O(4)Li3Co3 octahedra, edges with four equivalent O(2)Li2Co3 square pyramids, edges with four equivalent O(1)Li3Co2 square pyramids, and edges with four equivalent O(3)LiCo4 square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.769
_cell_length_b   5.769
_cell_length_c   5.694
_cell_angle_alpha   62.025
_cell_angle_beta   62.025
_cell_angle_gamma   92.907
_symmetry_Int_Tables_number   1
_cell_volume   138.609
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.000  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.211  0.211  0.552  1.0
  O  O8  1  0.223  0.777  0.000  1.0
  O  O9  1  0.225  0.225  0.032  1.0
  O  O10  1  0.225  0.775  0.500  1.0
  O  O11  1  0.775  0.225  0.500  1.0
  O  O12  1  0.775  0.775  0.968  1.0
  O  O13  1  0.777  0.223  0.000  1.0
  O  O14  1  0.789  0.789  0.448  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(4) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)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 0-12°. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Co(3)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 0-12°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Co(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent 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. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Co(1), and one Co(3) atom to form OLi3Co2 square pyramids that share corners with two equivalent O(2)Li2Co3 square pyramids, corners with two equivalent O(3)LiCo4 square pyramids, corners with five equivalent O(1)Li3Co2 square pyramids, edges with four equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li2Co3 square pyramids, and edges with two equivalent O(3)LiCo4 square pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(3), and two equivalent Co(2) atoms to form OLi2Co3 square pyramids that share corners with two equivalent O(1)Li3Co2 square pyramids, corners with two equivalent O(3)LiCo4 square pyramids, corners with five equivalent O(2)Li2Co3 square pyramids, edges with four equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(1)Li3Co2 square pyramids, and edges with two equivalent O(3)LiCo4 square pyramids. In the third O site, O(3) is bonded to one Li(2), one Co(1), one Co(3), and two equivalent Co(2) atoms to form OLiCo4 square pyramids that share corners with two equivalent O(2)Li2Co3 square pyramids, corners with two equivalent O(1)Li3Co2 square pyramids, corners with five equivalent O(3)LiCo4 square pyramids, edges with four equivalent O(4)Li3Co3 octahedra, edges with two equivalent O(2)Li2Co3 square pyramids, and edges with two equivalent O(1)Li3Co2 square pyramids. In the fourth O site, O(4) 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 six equivalent O(4)Li3Co3 octahedra, edges with four equivalent O(2)Li2Co3 square pyramids, edges with four equivalent O(1)Li3Co2 square pyramids, and edges with four equivalent O(3)LiCo4 square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.769
_cell_length_b   5.769
_cell_length_c   5.694
_cell_angle_alpha   62.025
_cell_angle_beta   62.025
_cell_angle_gamma   92.907
_symmetry_Int_Tables_number   1
_cell_volume   138.609
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.000  0.000  0.500  1.0
  Co  Co4  1  0.000  0.500  0.000  1.0
  Co  Co5  1  0.000  0.000  0.000  1.0
  Co  Co6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.211  0.211  0.552  1.0
  O  O8  1  0.223  0.777  0.000  1.0
  O  O9  1  0.225  0.225  0.032  1.0
  O  O10  1  0.225  0.775  0.500  1.0
  O  O11  1  0.775  0.225  0.500  1.0
  O  O12  1  0.775  0.775  0.968  1.0
  O  O13  1  0.777  0.223  0.000  1.0
  O  O14  1  0.789  0.789  0.448  1.0
[/CIF]
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