The crystal structure described by Li2CoO3 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted corner-sharing LiO4 tetrahedra. Co(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one Co(1) atom to form corner-sharing OLi3Co trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.290
_cell_length_b   8.204
_cell_length_c   9.697
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   261.774
_cell_formula_units_Z   4
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  0.500  0.408  0.110  1.0
  Li  Li1  1  0.000  0.144  0.204  1.0
  Li  Li2  1  0.500  0.644  0.296  1.0
  Li  Li3  1  0.000  0.908  0.390  1.0
  Li  Li4  1  0.000  0.092  0.610  1.0
  Li  Li5  1  0.500  0.356  0.704  1.0
  Li  Li6  1  0.000  0.856  0.796  1.0
  Li  Li7  1  0.500  0.592  0.890  1.0
  Co  Co8  1  0.500  0.868  0.099  1.0
  Co  Co9  1  0.000  0.368  0.401  1.0
  Co  Co10  1  0.000  0.632  0.599  1.0
  Co  Co11  1  0.500  0.132  0.901  1.0
  O  O12  1  0.500  0.098  0.091  1.0
  O  O13  1  0.500  0.659  0.085  1.0
  O  O14  1  0.000  0.382  0.223  1.0
  O  O15  1  0.500  0.882  0.277  1.0
  O  O16  1  0.000  0.159  0.415  1.0
  O  O17  1  0.000  0.598  0.409  1.0
  O  O18  1  0.000  0.402  0.591  1.0
  O  O19  1  0.000  0.841  0.585  1.0
  O  O20  1  0.500  0.118  0.723  1.0
  O  O21  1  0.000  0.618  0.777  1.0
  O  O22  1  0.500  0.341  0.915  1.0
  O  O23  1  0.500  0.902  0.909  1.0
[/CIF]
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The crystal structure described by Li2CoO3 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form distorted corner-sharing LiO4 tetrahedra. Co(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one Co(1) atom to form corner-sharing OLi3Co trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.290
_cell_length_b   8.204
_cell_length_c   9.697
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   261.774
_cell_formula_units_Z   4
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  0.500  0.408  0.110  1.0
  Li  Li1  1  0.000  0.144  0.204  1.0
  Li  Li2  1  0.500  0.644  0.296  1.0
  Li  Li3  1  0.000  0.908  0.390  1.0
  Li  Li4  1  0.000  0.092  0.610  1.0
  Li  Li5  1  0.500  0.356  0.704  1.0
  Li  Li6  1  0.000  0.856  0.796  1.0
  Li  Li7  1  0.500  0.592  0.890  1.0
  Co  Co8  1  0.500  0.868  0.099  1.0
  Co  Co9  1  0.000  0.368  0.401  1.0
  Co  Co10  1  0.000  0.632  0.599  1.0
  Co  Co11  1  0.500  0.132  0.901  1.0
  O  O12  1  0.500  0.098  0.091  1.0
  O  O13  1  0.500  0.659  0.085  1.0
  O  O14  1  0.000  0.382  0.223  1.0
  O  O15  1  0.500  0.882  0.277  1.0
  O  O16  1  0.000  0.159  0.415  1.0
  O  O17  1  0.000  0.598  0.409  1.0
  O  O18  1  0.000  0.402  0.591  1.0
  O  O19  1  0.000  0.841  0.585  1.0
  O  O20  1  0.500  0.118  0.723  1.0
  O  O21  1  0.000  0.618  0.777  1.0
  O  O22  1  0.500  0.341  0.915  1.0
  O  O23  1  0.500  0.902  0.909  1.0
[/CIF]
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