The crystal structure described by Li2CoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Co(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form distorted CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), three equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share  a cornercorner with one O(1)Li4Co2 octahedra,  a cornercorner with one O(3)Li5Co octahedra, corners with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(2)Li3Co3 octahedra,  a cornercorner with one O(3)Li5Co octahedra, corners with four equivalent O(1)Li4Co2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Co(1) atom to form OLi5Co octahedra that share  a cornercorner with one O(2)Li3Co3 octahedra,  a cornercorner with one O(1)Li4Co2 octahedra, corners with four equivalent O(3)Li5Co octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF card [CIF]
data_Li2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.978
_cell_length_b   5.951
_cell_length_c   6.302
_cell_angle_alpha   103.574
_cell_angle_beta   103.427
_cell_angle_gamma   93.653
_symmetry_Int_Tables_number   1
_cell_volume   104.753
_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  0.665  0.338  0.828  1.0
  Li  Li1  1  0.335  0.662  0.172  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Co  Co4  1  0.665  0.820  0.824  1.0
  Co  Co5  1  0.335  0.180  0.176  1.0
  O  O6  1  0.192  0.603  0.835  1.0
  O  O7  1  0.846  0.925  0.144  1.0
  O  O8  1  0.486  0.236  0.470  1.0
  O  O9  1  0.154  0.075  0.856  1.0
  O  O10  1  0.808  0.397  0.165  1.0
  O  O11  1  0.514  0.764  0.530  1.0
[/CIF]
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The crystal structure described by Li2CoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with five equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Co(1) is bonded to one O(3), two equivalent O(1), and three equivalent O(2) atoms to form distorted CoO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), three equivalent Li(1), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share  a cornercorner with one O(1)Li4Co2 octahedra,  a cornercorner with one O(3)Li5Co octahedra, corners with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share  a cornercorner with one O(2)Li3Co3 octahedra,  a cornercorner with one O(3)Li5Co octahedra, corners with four equivalent O(1)Li4Co2 octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Co(1) atom to form OLi5Co octahedra that share  a cornercorner with one O(2)Li3Co3 octahedra,  a cornercorner with one O(1)Li4Co2 octahedra, corners with four equivalent O(3)Li5Co octahedra, edges with four equivalent O(2)Li3Co3 octahedra, edges with four equivalent O(1)Li4Co2 octahedra, and edges with four equivalent O(3)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF card [CIF]
data_Li2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.978
_cell_length_b   5.951
_cell_length_c   6.302
_cell_angle_alpha   103.574
_cell_angle_beta   103.427
_cell_angle_gamma   93.653
_symmetry_Int_Tables_number   1
_cell_volume   104.753
_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  0.665  0.338  0.828  1.0
  Li  Li1  1  0.335  0.662  0.172  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Co  Co4  1  0.665  0.820  0.824  1.0
  Co  Co5  1  0.335  0.180  0.176  1.0
  O  O6  1  0.192  0.603  0.835  1.0
  O  O7  1  0.846  0.925  0.144  1.0
  O  O8  1  0.486  0.236  0.470  1.0
  O  O9  1  0.154  0.075  0.856  1.0
  O  O10  1  0.808  0.397  0.165  1.0
  O  O11  1  0.514  0.764  0.530  1.0
[/CIF]
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