LiCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(14), one O(16), one O(5), one O(7), and one O(9) 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(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-17°. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), 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(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-17°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(12), one O(14), one O(4), one O(7), and one O(9) atom to form CoO6 octahedra that share  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)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(5)O6 octahedra. In the second Co site, Co(2) is bonded to one O(10), one O(11), one O(13), one O(2), one O(3), and one O(8) atom to form CoO6 octahedra that share  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. In the third Co site, Co(3) is bonded to one O(13), one O(15), one O(2), one O(4), one O(5), and one O(7) atom to form CoO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the fourth Co site, Co(4) is bonded to one O(1), one O(14), one O(16), one O(3), one O(6), and one O(8) atom to form CoO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the fifth Co site, Co(5) is bonded to one O(1), one O(12), one O(16), one O(4), one O(5), and one O(9) atom to form CoO6 octahedra that share  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)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. In the sixth Co site, Co(6) is bonded to one O(10), one O(11), one O(15), one O(2), one O(3), and one O(6) atom to form CoO6 octahedra that share  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(14), one O(16), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-17°. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(7) atom to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(2), one Co(3), and one Co(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(6) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(3), one Co(5), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(4), one Co(6), 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(3), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), one Co(4), and one Ni(1) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(5), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), one Co(6), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), one Co(6), and one Ni(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(5), and one Ni(2) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), one Co(3), and one Ni(2) atom. In the fourteenth O site, O(14) 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 fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(3), one Co(6), and one Ni(2) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(4), one Co(5), and one Ni(1) atom.
LiCo3NiO8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(14), one O(16), one O(5), one O(7), and one O(9) 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(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-17°. The Li(1)-O(12) bond length is 2.26 Å. The Li(1)-O(14) bond length is 2.26 Å. The Li(1)-O(16) bond length is 2.10 Å. The Li(1)-O(5) bond length is 2.29 Å. The Li(1)-O(7) bond length is 2.08 Å. The Li(1)-O(9) bond length is 2.21 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), 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(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-17°. The Li(2)-O(10) bond length is 2.26 Å. The Li(2)-O(11) bond length is 2.22 Å. The Li(2)-O(13) bond length is 2.07 Å. The Li(2)-O(15) bond length is 2.29 Å. The Li(2)-O(6) bond length is 2.10 Å. The Li(2)-O(8) bond length is 2.24 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(1), one O(12), one O(14), one O(4), one O(7), and one O(9) atom to form CoO6 octahedra that share  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)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(5)O6 octahedra. The Co(1)-O(1) bond length is 1.91 Å. The Co(1)-O(12) bond length is 1.88 Å. The Co(1)-O(14) bond length is 1.90 Å. The Co(1)-O(4) bond length is 1.90 Å. The Co(1)-O(7) bond length is 1.86 Å. The Co(1)-O(9) bond length is 1.87 Å. In the second Co site, Co(2) is bonded to one O(10), one O(11), one O(13), one O(2), one O(3), and one O(8) atom to form CoO6 octahedra that share  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. The Co(2)-O(10) bond length is 1.88 Å. The Co(2)-O(11) bond length is 1.87 Å. The Co(2)-O(13) bond length is 1.86 Å. The Co(2)-O(2) bond length is 1.90 Å. The Co(2)-O(3) bond length is 1.91 Å. The Co(2)-O(8) bond length is 1.90 Å. In the third Co site, Co(3) is bonded to one O(13), one O(15), one O(2), one O(4), one O(5), and one O(7) atom to form CoO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The Co(3)-O(13) bond length is 1.87 Å. The Co(3)-O(15) bond length is 1.89 Å. The Co(3)-O(2) bond length is 1.90 Å. The Co(3)-O(4) bond length is 1.90 Å. The Co(3)-O(5) bond length is 1.89 Å. The Co(3)-O(7) bond length is 1.87 Å. In the fourth Co site, Co(4) is bonded to one O(1), one O(14), one O(16), one O(3), one O(6), and one O(8) atom to form CoO6 octahedra that share  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The Co(4)-O(1) bond length is 1.92 Å. The Co(4)-O(14) bond length is 1.89 Å. The Co(4)-O(16) bond length is 1.85 Å. The Co(4)-O(3) bond length is 1.92 Å. The Co(4)-O(6) bond length is 1.85 Å. The Co(4)-O(8) bond length is 1.89 Å. In the fifth Co site, Co(5) is bonded to one O(1), one O(12), one O(16), one O(4), one O(5), and one O(9) atom to form CoO6 octahedra that share  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)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(5)-O(1) bond length is 1.88 Å. The Co(5)-O(12) bond length is 1.89 Å. The Co(5)-O(16) bond length is 1.87 Å. The Co(5)-O(4) bond length is 1.89 Å. The Co(5)-O(5) bond length is 1.91 Å. The Co(5)-O(9) bond length is 1.89 Å. In the sixth Co site, Co(6) is bonded to one O(10), one O(11), one O(15), one O(2), one O(3), and one O(6) atom to form CoO6 octahedra that share  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The Co(6)-O(10) bond length is 1.89 Å. The Co(6)-O(11) bond length is 1.89 Å. The Co(6)-O(15) bond length is 1.91 Å. The Co(6)-O(2) bond length is 1.89 Å. The Co(6)-O(3) bond length is 1.88 Å. The Co(6)-O(6) bond length is 1.87 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(14), one O(16), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Co(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-17°. The Ni(1)-O(11) bond length is 1.96 Å. The Ni(1)-O(14) bond length is 1.90 Å. The Ni(1)-O(16) bond length is 2.06 Å. The Ni(1)-O(6) bond length is 2.06 Å. The Ni(1)-O(8) bond length is 1.90 Å. The Ni(1)-O(9) bond length is 1.96 Å. In the second Ni site, Ni(2) is bonded to one O(10), one O(12), one O(13), one O(15), one O(5), and one O(7) atom to form NiO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-16°. The Ni(2)-O(10) bond length is 1.93 Å. The Ni(2)-O(12) bond length is 1.93 Å. The Ni(2)-O(13) bond length is 2.09 Å. The Ni(2)-O(15) bond length is 1.90 Å. The Ni(2)-O(5) bond length is 1.90 Å. The Ni(2)-O(7) bond length is 2.08 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(1), one Co(4), and one Co(5) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(2), one Co(3), and one Co(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(2), one Co(4), and one Co(6) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Co(1), one Co(3), and one Co(5) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(3), one Co(5), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(4), one Co(6), 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(3), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), one Co(4), and one Ni(1) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(5), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), one Co(6), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), one Co(6), and one Ni(1) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(1), one Co(5), and one Ni(2) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(2), one Co(3), and one Ni(2) atom. In the fourteenth O site, O(14) 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 fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(3), one Co(6), and one Ni(2) atom. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(4), one Co(5), and one Ni(1) atom.