LiCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form CoO6 octahedra that share  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. In the second Ni site, Ni(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), one Co(4), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(3), one Co(4), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(4), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(4), and one Ni(2) atom.
LiCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. The Li(1)-O(3) bond length is 2.29 Å. The Li(1)-O(4) bond length is 2.10 Å. The Li(1)-O(5) bond length is 2.07 Å. The Li(1)-O(6) bond length is 2.26 Å. The Li(1)-O(7) bond length is 2.23 Å. The Li(1)-O(8) bond length is 2.24 Å. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form CoO6 octahedra that share  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The Co(1)-O(1) bond length is 1.91 Å. The Co(1)-O(2) bond length is 1.90 Å. The Co(1)-O(5) bond length is 1.86 Å. The Co(1)-O(6) bond length is 1.90 Å. The Co(1)-O(7) bond length is 1.88 Å. The Co(1)-O(8) bond length is 1.89 Å. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. Both Co(2)-O(2) bond lengths are 1.90 Å. Both Co(2)-O(3) bond lengths are 1.89 Å. Both Co(2)-O(5) bond lengths are 1.87 Å. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Both Co(3)-O(1) bond lengths are 1.92 Å. Both Co(3)-O(4) bond lengths are 1.85 Å. Both Co(3)-O(6) bond lengths are 1.89 Å. In the fourth Co site, Co(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form CoO6 octahedra that share  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The Co(4)-O(1) bond length is 1.88 Å. The Co(4)-O(2) bond length is 1.89 Å. The Co(4)-O(3) bond length is 1.91 Å. The Co(4)-O(4) bond length is 1.87 Å. The Co(4)-O(7) bond length is 1.89 Å. The Co(4)-O(8) bond length is 1.89 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-16°. Both Ni(1)-O(4) bond lengths are 2.07 Å. Both Ni(1)-O(6) bond lengths are 1.91 Å. Both Ni(1)-O(7) bond lengths are 1.95 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. Both Ni(2)-O(3) bond lengths are 1.90 Å. Both Ni(2)-O(5) bond lengths are 2.09 Å. Both Ni(2)-O(8) bond lengths are 1.93 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(1), one Co(2), and one Co(4) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(2), one Co(4), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(3), one Co(4), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(3), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(4), and one Ni(1) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(4), and one Ni(2) atom.