The compound described by Li6CoO4 crystallizes in the tetragonal P4_2/nmc 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 LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra,  an edgeedge with one Co(1)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. Co(1) is bonded to four equivalent O(1) atoms to form CoO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. O(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OLi6Co pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li6CoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.607
_cell_length_b   6.474
_cell_length_c   6.474
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   193.115
_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  0.250  1.0
  Co  Co1  1  0.250  0.750  0.750  1.0
  Li  Li2  1  0.298  0.750  0.250  1.0
  Li  Li3  1  0.798  0.750  0.250  1.0
  Li  Li4  1  0.702  0.250  0.750  1.0
  Li  Li5  1  0.202  0.250  0.750  1.0
  Li  Li6  1  0.750  0.532  0.968  1.0
  Li  Li7  1  0.250  0.032  0.032  1.0
  Li  Li8  1  0.250  0.468  0.032  1.0
  Li  Li9  1  0.750  0.532  0.532  1.0
  Li  Li10  1  0.250  0.468  0.468  1.0
  Li  Li11  1  0.750  0.968  0.532  1.0
  Li  Li12  1  0.250  0.032  0.468  1.0
  Li  Li13  1  0.750  0.968  0.968  1.0
  O  O14  1  0.036  0.750  0.014  1.0
  O  O15  1  0.464  0.486  0.750  1.0
  O  O16  1  0.964  0.250  0.514  1.0
  O  O17  1  0.464  0.014  0.750  1.0
  O  O18  1  0.536  0.986  0.250  1.0
  O  O19  1  0.036  0.750  0.486  1.0
  O  O20  1  0.964  0.250  0.986  1.0
  O  O21  1  0.536  0.514  0.250  1.0
[/CIF]
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The compound described by Li6CoO4 crystallizes in the tetragonal P4_2/nmc 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 LiO4 tetrahedra that share corners with four equivalent Co(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Co(1)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra,  an edgeedge with one Co(1)O4 tetrahedra, edges with two equivalent Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. Co(1) is bonded to four equivalent O(1) atoms to form CoO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra, corners with eight equivalent Li(2)O4 tetrahedra, and edges with four equivalent Li(2)O4 tetrahedra. O(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OLi6Co pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li6CoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.607
_cell_length_b   6.474
_cell_length_c   6.474
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.004
_symmetry_Int_Tables_number   1
_cell_volume   193.115
_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  0.250  1.0
  Co  Co1  1  0.250  0.750  0.750  1.0
  Li  Li2  1  0.298  0.750  0.250  1.0
  Li  Li3  1  0.798  0.750  0.250  1.0
  Li  Li4  1  0.702  0.250  0.750  1.0
  Li  Li5  1  0.202  0.250  0.750  1.0
  Li  Li6  1  0.750  0.532  0.968  1.0
  Li  Li7  1  0.250  0.032  0.032  1.0
  Li  Li8  1  0.250  0.468  0.032  1.0
  Li  Li9  1  0.750  0.532  0.532  1.0
  Li  Li10  1  0.250  0.468  0.468  1.0
  Li  Li11  1  0.750  0.968  0.532  1.0
  Li  Li12  1  0.250  0.032  0.468  1.0
  Li  Li13  1  0.750  0.968  0.968  1.0
  O  O14  1  0.036  0.750  0.014  1.0
  O  O15  1  0.464  0.486  0.750  1.0
  O  O16  1  0.964  0.250  0.514  1.0
  O  O17  1  0.464  0.014  0.750  1.0
  O  O18  1  0.536  0.986  0.250  1.0
  O  O19  1  0.036  0.750  0.486  1.0
  O  O20  1  0.964  0.250  0.986  1.0
  O  O21  1  0.536  0.514  0.250  1.0
[/CIF]
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