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.
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°. The Li(1)-O(3) bond length is 2.03 Å. All Li(1)-O(2) bond lengths are 1.91 Å. 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. The Li(2)-O(4) bond length is 1.75 Å. All Li(2)-O(1) bond lengths are 1.87 Å. 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°. The Co(1)-O(3) bond length is 1.90 Å. The Co(1)-O(4) bond length is 1.89 Å. Both Co(1)-O(1) bond lengths are 1.88 Å. Both Co(1)-O(2) bond lengths are 1.87 Å. 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°. All Ni(1)-O(1) bond lengths are 2.05 Å. All Ni(1)-O(2) bond lengths are 2.12 Å. 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.