The crystal structure described by Li2Co3NiO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-65°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, and edges with six equivalent Co(1)O6 octahedra. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. Ni(1) is bonded to one O(4) and three equivalent O(3) atoms to form NiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are four inequivalent O sites. In the first O site, O(1) 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(4)Co3Ni trigonal pyramids and corners with six equivalent O(3)LiCo2Ni trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Co(1), and one Ni(1) atom to form distorted OLiCo2Ni trigonal pyramids that share  a cornercorner with one O(4)Co3Ni trigonal pyramid, corners with two equivalent O(3)LiCo2Ni trigonal pyramids, corners with two equivalent O(1)LiCo3 trigonal pyramids,  an edgeedge with one O(4)Co3Ni trigonal pyramid, and edges with two equivalent O(3)LiCo2Ni trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Co(1) and one Ni(1) atom to form distorted OCo3Ni trigonal pyramids that share corners with three equivalent O(3)LiCo2Ni trigonal pyramids, corners with three equivalent O(1)LiCo3 trigonal pyramids, and edges with three equivalent O(3)LiCo2Ni trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.711
_cell_length_b   5.711
_cell_length_c   5.711
_cell_angle_alpha   59.775
_cell_angle_beta   59.775
_cell_angle_gamma   59.775
_symmetry_Int_Tables_number   1
_cell_volume   131.051
_cell_formula_units_Z   1
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  0.876  0.876  0.876  1.0
  Li  Li1  1  0.502  0.502  0.502  1.0
  Co  Co2  1  0.501  0.501  0.990  1.0
  Co  Co3  1  0.501  0.990  0.501  1.0
  Co  Co4  1  0.990  0.501  0.501  1.0
  Ni  Ni5  1  0.119  0.119  0.119  1.0
  O  O6  1  0.736  0.736  0.736  1.0
  O  O7  1  0.285  0.755  0.755  1.0
  O  O8  1  0.755  0.285  0.755  1.0
  O  O9  1  0.755  0.755  0.285  1.0
  O  O10  1  0.254  0.254  0.716  1.0
  O  O11  1  0.254  0.716  0.254  1.0
  O  O12  1  0.716  0.254  0.254  1.0
  O  O13  1  0.257  0.257  0.257  1.0
[/CIF]
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The crystal structure described by Li2Co3NiO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-65°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, and edges with six equivalent Co(1)O6 octahedra. Co(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Ni(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. Ni(1) is bonded to one O(4) and three equivalent O(3) atoms to form NiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are four inequivalent O sites. In the first O site, O(1) 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(4)Co3Ni trigonal pyramids and corners with six equivalent O(3)LiCo2Ni trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to one Li(2), two equivalent Co(1), and one Ni(1) atom to form distorted OLiCo2Ni trigonal pyramids that share  a cornercorner with one O(4)Co3Ni trigonal pyramid, corners with two equivalent O(3)LiCo2Ni trigonal pyramids, corners with two equivalent O(1)LiCo3 trigonal pyramids,  an edgeedge with one O(4)Co3Ni trigonal pyramid, and edges with two equivalent O(3)LiCo2Ni trigonal pyramids. In the fourth O site, O(4) is bonded to three equivalent Co(1) and one Ni(1) atom to form distorted OCo3Ni trigonal pyramids that share corners with three equivalent O(3)LiCo2Ni trigonal pyramids, corners with three equivalent O(1)LiCo3 trigonal pyramids, and edges with three equivalent O(3)LiCo2Ni trigonal pyramids. is represented by the CIF card [CIF]
data_Li2Co3NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.711
_cell_length_b   5.711
_cell_length_c   5.711
_cell_angle_alpha   59.775
_cell_angle_beta   59.775
_cell_angle_gamma   59.775
_symmetry_Int_Tables_number   1
_cell_volume   131.051
_cell_formula_units_Z   1
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  0.876  0.876  0.876  1.0
  Li  Li1  1  0.502  0.502  0.502  1.0
  Co  Co2  1  0.501  0.501  0.990  1.0
  Co  Co3  1  0.501  0.990  0.501  1.0
  Co  Co4  1  0.990  0.501  0.501  1.0
  Ni  Ni5  1  0.119  0.119  0.119  1.0
  O  O6  1  0.736  0.736  0.736  1.0
  O  O7  1  0.285  0.755  0.755  1.0
  O  O8  1  0.755  0.285  0.755  1.0
  O  O9  1  0.755  0.755  0.285  1.0
  O  O10  1  0.254  0.254  0.716  1.0
  O  O11  1  0.254  0.716  0.254  1.0
  O  O12  1  0.716  0.254  0.254  1.0
  O  O13  1  0.257  0.257  0.257  1.0
[/CIF]
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