The crystal structure described by Li4CoO4 crystallizes in the tetragonal P4_22_12 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Co(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra, corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Li(2)O4 tetrahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. Co(1) is bonded to four equivalent O(1) atoms to form CoO4 tetrahedra that share corners with eight equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OLi4Co trigonal bipyramids. is represented by the CIF file [CIF]
data_Li4CoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.803
_cell_length_b   6.233
_cell_length_c   6.233
_cell_angle_alpha   89.821
_cell_angle_beta   89.999
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   186.616
_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  0.750  0.250  0.750  1.0
  Co  Co1  1  0.250  0.750  0.250  1.0
  Li  Li2  1  0.250  0.052  0.948  1.0
  Li  Li3  1  0.250  0.448  0.552  1.0
  Li  Li4  1  0.750  0.948  0.448  1.0
  Li  Li5  1  0.750  0.552  0.052  1.0
  Li  Li6  1  0.815  0.750  0.750  1.0
  Li  Li7  1  0.315  0.750  0.750  1.0
  Li  Li8  1  0.685  0.250  0.250  1.0
  Li  Li9  1  0.185  0.250  0.250  1.0
  O  O10  1  0.055  0.763  0.000  1.0
  O  O11  1  0.554  0.499  0.763  1.0
  O  O12  1  0.554  0.001  0.737  1.0
  O  O13  1  0.055  0.737  0.500  1.0
  O  O14  1  0.946  0.237  0.501  1.0
  O  O15  1  0.445  1.000  0.237  1.0
  O  O16  1  0.445  0.500  0.263  1.0
  O  O17  1  0.946  0.263  0.999  1.0
[/CIF]
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The crystal structure described by Li4CoO4 crystallizes in the tetragonal P4_22_12 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Co(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra, corners with four equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Li(2)O4 tetrahedra, and edges with two equivalent Li(1)O4 trigonal pyramids. Co(1) is bonded to four equivalent O(1) atoms to form CoO4 tetrahedra that share corners with eight equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OLi4Co trigonal bipyramids. is represented by the CIF file [CIF]
data_Li4CoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.803
_cell_length_b   6.233
_cell_length_c   6.233
_cell_angle_alpha   89.821
_cell_angle_beta   89.999
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   186.616
_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  0.750  0.250  0.750  1.0
  Co  Co1  1  0.250  0.750  0.250  1.0
  Li  Li2  1  0.250  0.052  0.948  1.0
  Li  Li3  1  0.250  0.448  0.552  1.0
  Li  Li4  1  0.750  0.948  0.448  1.0
  Li  Li5  1  0.750  0.552  0.052  1.0
  Li  Li6  1  0.815  0.750  0.750  1.0
  Li  Li7  1  0.315  0.750  0.750  1.0
  Li  Li8  1  0.685  0.250  0.250  1.0
  Li  Li9  1  0.185  0.250  0.250  1.0
  O  O10  1  0.055  0.763  0.000  1.0
  O  O11  1  0.554  0.499  0.763  1.0
  O  O12  1  0.554  0.001  0.737  1.0
  O  O13  1  0.055  0.737  0.500  1.0
  O  O14  1  0.946  0.237  0.501  1.0
  O  O15  1  0.445  1.000  0.237  1.0
  O  O16  1  0.445  0.500  0.263  1.0
  O  O17  1  0.946  0.263  0.999  1.0
[/CIF]
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