The crystal structure described by Li3(CoO2)4 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-22°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-22°. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted CoO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted CoO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Co(2), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(3) atom to form OLi3Co2 square pyramids that share  a cornercorner with one O(4)LiCo4 square pyramid,  a cornercorner with one O(5)LiCo4 square pyramid, corners with five equivalent O(7)Li3Co2 square pyramids,  an edgeedge with one O(4)LiCo4 square pyramid, and  an edgeedge with one O(5)LiCo4 square pyramid. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(1), one Co(2), and one Co(4) atom. In the fourth O site, O(4) is bonded to one Li(3), one Co(1), one Co(2), one Co(3), and one Co(4) atom to form distorted OLiCo4 square pyramids that share  a cornercorner with one O(2)Li3Co2 square pyramid,  a cornercorner with one O(7)Li3Co2 square pyramid, corners with five equivalent O(5)LiCo4 square pyramids,  an edgeedge with one O(2)Li3Co2 square pyramid, and  an edgeedge with one O(7)Li3Co2 square pyramid. In the fifth O site, O(5) is bonded to one Li(3), one Co(1), one Co(2), one Co(3), and one Co(4) atom to form distorted OLiCo4 square pyramids that share  a cornercorner with one O(2)Li3Co2 square pyramid,  a cornercorner with one O(7)Li3Co2 square pyramid, corners with five equivalent O(4)LiCo4 square pyramids,  an edgeedge with one O(2)Li3Co2 square pyramid, and  an edgeedge with one O(7)Li3Co2 square pyramid. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(1), one Co(2), and one Co(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(3) atom to form OLi3Co2 square pyramids that share  a cornercorner with one O(4)LiCo4 square pyramid,  a cornercorner with one O(5)LiCo4 square pyramid, corners with five equivalent O(2)Li3Co2 square pyramids,  an edgeedge with one O(4)LiCo4 square pyramid, and  an edgeedge with one O(5)LiCo4 square pyramid. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Co(2), one Co(3), and one Co(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.668
_cell_length_b   5.699
_cell_length_c   5.740
_cell_angle_alpha   118.044
_cell_angle_beta   91.592
_cell_angle_gamma   118.958
_symmetry_Int_Tables_number   1
_cell_volume   135.130
_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  0.499  0.001  0.001  1.0
  Li  Li1  1  0.997  0.999  0.502  1.0
  Li  Li2  1  0.493  0.500  0.007  1.0
  Co  Co3  1  0.999  0.500  0.501  1.0
  Co  Co4  1  0.001  0.002  0.001  1.0
  Co  Co5  1  0.499  0.500  0.501  1.0
  Co  Co6  1  0.498  1.000  0.501  1.0
  O  O7  1  0.825  0.067  0.716  1.0
  O  O8  1  0.718  0.490  0.282  1.0
  O  O9  1  0.306  0.041  0.717  1.0
  O  O10  1  0.204  0.484  0.280  1.0
  O  O11  1  0.796  0.516  0.721  1.0
  O  O12  1  0.691  0.958  0.285  1.0
  O  O13  1  0.280  0.510  0.720  1.0
  O  O14  1  0.172  0.932  0.287  1.0
[/CIF]
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The crystal structure described by Li3(CoO2)4 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-22°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form distorted CoO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-22°. In the second Co site, Co(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom. In the third Co site, Co(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(8) atom to form distorted CoO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted CoO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Co(2), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(3) atom to form OLi3Co2 square pyramids that share  a cornercorner with one O(4)LiCo4 square pyramid,  a cornercorner with one O(5)LiCo4 square pyramid, corners with five equivalent O(7)Li3Co2 square pyramids,  an edgeedge with one O(4)LiCo4 square pyramid, and  an edgeedge with one O(5)LiCo4 square pyramid. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(1), one Co(2), and one Co(4) atom. In the fourth O site, O(4) is bonded to one Li(3), one Co(1), one Co(2), one Co(3), and one Co(4) atom to form distorted OLiCo4 square pyramids that share  a cornercorner with one O(2)Li3Co2 square pyramid,  a cornercorner with one O(7)Li3Co2 square pyramid, corners with five equivalent O(5)LiCo4 square pyramids,  an edgeedge with one O(2)Li3Co2 square pyramid, and  an edgeedge with one O(7)Li3Co2 square pyramid. In the fifth O site, O(5) is bonded to one Li(3), one Co(1), one Co(2), one Co(3), and one Co(4) atom to form distorted OLiCo4 square pyramids that share  a cornercorner with one O(2)Li3Co2 square pyramid,  a cornercorner with one O(7)Li3Co2 square pyramid, corners with five equivalent O(4)LiCo4 square pyramids,  an edgeedge with one O(2)Li3Co2 square pyramid, and  an edgeedge with one O(7)Li3Co2 square pyramid. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(1), one Co(2), and one Co(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Li(3), one Co(1), and one Co(3) atom to form OLi3Co2 square pyramids that share  a cornercorner with one O(4)LiCo4 square pyramid,  a cornercorner with one O(5)LiCo4 square pyramid, corners with five equivalent O(2)Li3Co2 square pyramids,  an edgeedge with one O(4)LiCo4 square pyramid, and  an edgeedge with one O(5)LiCo4 square pyramid. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Co(2), one Co(3), and one Co(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.668
_cell_length_b   5.699
_cell_length_c   5.740
_cell_angle_alpha   118.044
_cell_angle_beta   91.592
_cell_angle_gamma   118.958
_symmetry_Int_Tables_number   1
_cell_volume   135.130
_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  0.499  0.001  0.001  1.0
  Li  Li1  1  0.997  0.999  0.502  1.0
  Li  Li2  1  0.493  0.500  0.007  1.0
  Co  Co3  1  0.999  0.500  0.501  1.0
  Co  Co4  1  0.001  0.002  0.001  1.0
  Co  Co5  1  0.499  0.500  0.501  1.0
  Co  Co6  1  0.498  1.000  0.501  1.0
  O  O7  1  0.825  0.067  0.716  1.0
  O  O8  1  0.718  0.490  0.282  1.0
  O  O9  1  0.306  0.041  0.717  1.0
  O  O10  1  0.204  0.484  0.280  1.0
  O  O11  1  0.796  0.516  0.721  1.0
  O  O12  1  0.691  0.958  0.285  1.0
  O  O13  1  0.280  0.510  0.720  1.0
  O  O14  1  0.172  0.932  0.287  1.0
[/CIF]
.