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 two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second Li site, Li(2) 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) 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 two equivalent Li(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. Co(1) 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF file [CIF]
data_Li2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.911
_cell_length_b   5.001
_cell_length_c   5.195
_cell_angle_alpha   78.810
_cell_angle_beta   77.093
_cell_angle_gamma   116.274
_symmetry_Int_Tables_number   1
_cell_volume   105.083
_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  0.167  0.833  0.500  1.0
  Li  Li1  1  0.667  0.333  1.000  1.0
  Li  Li2  1  0.838  0.177  0.507  1.0
  Li  Li3  1  0.495  0.490  0.493  1.0
  Co  Co4  1  0.330  0.654  0.991  1.0
  Co  Co5  1  0.004  0.013  0.009  1.0
  O  O6  1  0.965  0.620  0.228  1.0
  O  O7  1  0.368  0.047  0.772  1.0
  O  O8  1  0.621  0.918  0.227  1.0
  O  O9  1  0.248  0.270  0.229  1.0
  O  O10  1  0.085  0.397  0.771  1.0
  O  O11  1  0.713  0.749  0.773  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 two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Co(1)O6 octahedra, and edges with six equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second Li site, Li(2) 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) 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 two equivalent Li(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-11°. Co(1) 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF file [CIF]
data_Li2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.911
_cell_length_b   5.001
_cell_length_c   5.195
_cell_angle_alpha   78.810
_cell_angle_beta   77.093
_cell_angle_gamma   116.274
_symmetry_Int_Tables_number   1
_cell_volume   105.083
_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  0.167  0.833  0.500  1.0
  Li  Li1  1  0.667  0.333  1.000  1.0
  Li  Li2  1  0.838  0.177  0.507  1.0
  Li  Li3  1  0.495  0.490  0.493  1.0
  Co  Co4  1  0.330  0.654  0.991  1.0
  Co  Co5  1  0.004  0.013  0.009  1.0
  O  O6  1  0.965  0.620  0.228  1.0
  O  O7  1  0.368  0.047  0.772  1.0
  O  O8  1  0.621  0.918  0.227  1.0
  O  O9  1  0.248  0.270  0.229  1.0
  O  O10  1  0.085  0.397  0.771  1.0
  O  O11  1  0.713  0.749  0.773  1.0
[/CIF]
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