The material described by Li2CoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two 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(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Co site, Co(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(4), and two equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Co(2) atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), two equivalent Li(4), and two equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Co(2) atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF card [CIF]
data_Li2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.830
_cell_length_b   4.831
_cell_length_c   4.945
_cell_angle_alpha   99.813
_cell_angle_beta   99.808
_cell_angle_gamma   119.435
_symmetry_Int_Tables_number   1
_cell_volume   94.584
_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
  Co  Co0  1  0.004  0.996  0.000  1.0
  Co  Co1  1  0.663  0.337  1.000  1.0
  Li  Li2  1  0.833  0.167  0.500  1.0
  Li  Li3  1  0.333  0.667  0.000  1.0
  Li  Li4  1  0.175  0.825  0.500  1.0
  Li  Li5  1  0.492  0.508  0.500  1.0
  O  O6  1  0.614  0.948  0.774  1.0
  O  O7  1  0.052  0.386  0.226  1.0
  O  O8  1  0.901  0.596  0.776  1.0
  O  O9  1  0.262  0.234  0.776  1.0
  O  O10  1  0.404  0.099  0.224  1.0
  O  O11  1  0.766  0.738  0.224  1.0
[/CIF]
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The material described by Li2CoO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two 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(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with two equivalent Co(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. In the second Co site, Co(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-9°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Co(1), and one Co(2) atom to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(4), and two equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Co(2) atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), two equivalent Li(4), and two equivalent Co(1) atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent Co(2) atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF card [CIF]
data_Li2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.830
_cell_length_b   4.831
_cell_length_c   4.945
_cell_angle_alpha   99.813
_cell_angle_beta   99.808
_cell_angle_gamma   119.435
_symmetry_Int_Tables_number   1
_cell_volume   94.584
_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
  Co  Co0  1  0.004  0.996  0.000  1.0
  Co  Co1  1  0.663  0.337  1.000  1.0
  Li  Li2  1  0.833  0.167  0.500  1.0
  Li  Li3  1  0.333  0.667  0.000  1.0
  Li  Li4  1  0.175  0.825  0.500  1.0
  Li  Li5  1  0.492  0.508  0.500  1.0
  O  O6  1  0.614  0.948  0.774  1.0
  O  O7  1  0.052  0.386  0.226  1.0
  O  O8  1  0.901  0.596  0.776  1.0
  O  O9  1  0.262  0.234  0.776  1.0
  O  O10  1  0.404  0.099  0.224  1.0
  O  O11  1  0.766  0.738  0.224  1.0
[/CIF]
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