The material structure described by Li4CoO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. Co(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Li(4), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co pentagonal pyramids. The corner-sharing octahedral tilt angles range from 45-56°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Co(1) atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-63°. is represented by the CIF file [CIF]
data_Li4CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.614
_cell_length_b   5.614
_cell_length_c   6.956
_cell_angle_alpha   70.484
_cell_angle_beta   70.484
_cell_angle_gamma   53.987
_symmetry_Int_Tables_number   1
_cell_volume   164.416
_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  0.812  0.234  0.091  1.0
  Li  Li1  1  0.298  0.613  0.281  1.0
  Li  Li2  1  0.361  0.064  0.185  1.0
  Li  Li3  1  0.757  0.449  0.390  1.0
  Li  Li4  1  0.234  0.812  0.591  1.0
  Li  Li5  1  0.613  0.298  0.781  1.0
  Li  Li6  1  0.064  0.361  0.685  1.0
  Li  Li7  1  0.449  0.757  0.890  1.0
  Co  Co8  1  0.983  0.698  0.005  1.0
  Co  Co9  1  0.698  0.983  0.505  1.0
  O  O10  1  0.377  0.412  0.055  1.0
  O  O11  1  0.655  0.672  0.107  1.0
  O  O12  1  0.025  0.029  0.344  1.0
  O  O13  1  0.412  0.377  0.555  1.0
  O  O14  1  0.672  0.655  0.607  1.0
  O  O15  1  0.029  0.025  0.844  1.0
[/CIF]
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The material structure described by Li4CoO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the fourth Li site, Li(4) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. Co(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Li(4), two equivalent Li(2), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-59°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), two equivalent Li(4), and one Co(1) atom to form a mixture of distorted face, corner, and edge-sharing OLi5Co pentagonal pyramids. The corner-sharing octahedral tilt angles range from 45-56°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), two equivalent Li(1), and one Co(1) atom to form a mixture of corner and edge-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles range from 44-63°. is represented by the CIF file [CIF]
data_Li4CoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.614
_cell_length_b   5.614
_cell_length_c   6.956
_cell_angle_alpha   70.484
_cell_angle_beta   70.484
_cell_angle_gamma   53.987
_symmetry_Int_Tables_number   1
_cell_volume   164.416
_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  0.812  0.234  0.091  1.0
  Li  Li1  1  0.298  0.613  0.281  1.0
  Li  Li2  1  0.361  0.064  0.185  1.0
  Li  Li3  1  0.757  0.449  0.390  1.0
  Li  Li4  1  0.234  0.812  0.591  1.0
  Li  Li5  1  0.613  0.298  0.781  1.0
  Li  Li6  1  0.064  0.361  0.685  1.0
  Li  Li7  1  0.449  0.757  0.890  1.0
  Co  Co8  1  0.983  0.698  0.005  1.0
  Co  Co9  1  0.698  0.983  0.505  1.0
  O  O10  1  0.377  0.412  0.055  1.0
  O  O11  1  0.655  0.672  0.107  1.0
  O  O12  1  0.025  0.029  0.344  1.0
  O  O13  1  0.412  0.377  0.555  1.0
  O  O14  1  0.672  0.655  0.607  1.0
  O  O15  1  0.029  0.025  0.844  1.0
[/CIF]
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