The material structure described by Li2Co3NiO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Co(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Co(1), and one Ni(1) atom to form distorted OLiCo2Ni tetrahedra that share corners with two equivalent O(2)LiCo2Ni tetrahedra, corners with two equivalent O(4)LiCo3 tetrahedra,  a cornercorner with one O(3)LiCo3 trigonal pyramid, edges with two equivalent O(2)LiCo2Ni tetrahedra, and  an edgeedge with one O(3)LiCo3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(2)LiCo2Ni tetrahedra, corners with three equivalent O(4)LiCo3 tetrahedra, and edges with three equivalent O(2)LiCo2Ni tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Co(1) atoms to form distorted OLiCo3 tetrahedra that share corners with six equivalent O(2)LiCo2Ni tetrahedra and corners with three equivalent O(3)LiCo3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.637
_cell_length_b   5.639
_cell_length_c   9.455
_cell_angle_alpha   89.979
_cell_angle_beta   90.011
_cell_angle_gamma   120.011
_symmetry_Int_Tables_number   1
_cell_volume   260.275
_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  0.333  0.667  0.893  1.0
  Li  Li1  1  0.000  0.000  0.998  1.0
  Li  Li2  1  1.000  0.000  0.498  1.0
  Li  Li3  1  0.667  0.333  0.393  1.0
  Co  Co4  1  0.168  0.832  0.214  1.0
  Co  Co5  1  0.169  0.337  0.214  1.0
  Co  Co6  1  0.663  0.832  0.214  1.0
  Co  Co7  1  0.337  0.168  0.714  1.0
  Co  Co8  1  0.832  0.663  0.714  1.0
  Co  Co9  1  0.831  0.168  0.714  1.0
  Ni  Ni10  1  0.333  0.667  0.490  1.0
  Ni  Ni11  1  0.667  0.333  0.990  1.0
  O  O12  1  0.158  0.842  0.610  1.0
  O  O13  1  0.036  0.518  0.326  1.0
  O  O14  1  0.333  0.667  0.108  1.0
  O  O15  1  0.000  1.000  0.313  1.0
  O  O16  1  1.000  1.000  0.813  1.0
  O  O17  1  0.158  0.316  0.610  1.0
  O  O18  1  0.482  0.964  0.326  1.0
  O  O19  1  0.482  0.518  0.326  1.0
  O  O20  1  0.316  0.158  0.110  1.0
  O  O21  1  0.684  0.842  0.610  1.0
  O  O22  1  0.518  0.482  0.826  1.0
  O  O23  1  0.518  0.036  0.826  1.0
  O  O24  1  0.667  0.333  0.608  1.0
  O  O25  1  0.842  0.684  0.110  1.0
  O  O26  1  0.964  0.482  0.826  1.0
  O  O27  1  0.842  0.158  0.110  1.0
[/CIF]
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The material structure described by Li2Co3NiO8 is Spinel-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(4) and three equivalent O(1) atoms. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Ni(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Co(1), and one Ni(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Co(1), and one Ni(1) atom to form distorted OLiCo2Ni tetrahedra that share corners with two equivalent O(2)LiCo2Ni tetrahedra, corners with two equivalent O(4)LiCo3 tetrahedra,  a cornercorner with one O(3)LiCo3 trigonal pyramid, edges with two equivalent O(2)LiCo2Ni tetrahedra, and  an edgeedge with one O(3)LiCo3 trigonal pyramid. In the third O site, O(3) is bonded to one Li(1) and three equivalent Co(1) atoms to form distorted OLiCo3 trigonal pyramids that share corners with three equivalent O(2)LiCo2Ni tetrahedra, corners with three equivalent O(4)LiCo3 tetrahedra, and edges with three equivalent O(2)LiCo2Ni tetrahedra. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Co(1) atoms to form distorted OLiCo3 tetrahedra that share corners with six equivalent O(2)LiCo2Ni tetrahedra and corners with three equivalent O(3)LiCo3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.637
_cell_length_b   5.639
_cell_length_c   9.455
_cell_angle_alpha   89.979
_cell_angle_beta   90.011
_cell_angle_gamma   120.011
_symmetry_Int_Tables_number   1
_cell_volume   260.275
_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  0.333  0.667  0.893  1.0
  Li  Li1  1  0.000  0.000  0.998  1.0
  Li  Li2  1  1.000  0.000  0.498  1.0
  Li  Li3  1  0.667  0.333  0.393  1.0
  Co  Co4  1  0.168  0.832  0.214  1.0
  Co  Co5  1  0.169  0.337  0.214  1.0
  Co  Co6  1  0.663  0.832  0.214  1.0
  Co  Co7  1  0.337  0.168  0.714  1.0
  Co  Co8  1  0.832  0.663  0.714  1.0
  Co  Co9  1  0.831  0.168  0.714  1.0
  Ni  Ni10  1  0.333  0.667  0.490  1.0
  Ni  Ni11  1  0.667  0.333  0.990  1.0
  O  O12  1  0.158  0.842  0.610  1.0
  O  O13  1  0.036  0.518  0.326  1.0
  O  O14  1  0.333  0.667  0.108  1.0
  O  O15  1  0.000  1.000  0.313  1.0
  O  O16  1  1.000  1.000  0.813  1.0
  O  O17  1  0.158  0.316  0.610  1.0
  O  O18  1  0.482  0.964  0.326  1.0
  O  O19  1  0.482  0.518  0.326  1.0
  O  O20  1  0.316  0.158  0.110  1.0
  O  O21  1  0.684  0.842  0.610  1.0
  O  O22  1  0.518  0.482  0.826  1.0
  O  O23  1  0.518  0.036  0.826  1.0
  O  O24  1  0.667  0.333  0.608  1.0
  O  O25  1  0.842  0.684  0.110  1.0
  O  O26  1  0.964  0.482  0.826  1.0
  O  O27  1  0.842  0.158  0.110  1.0
[/CIF]
.