Li2Co3NiO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) 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 LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Co(6)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two 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 Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the fourth Co site, Co(4) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. In the fifth Co site, Co(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the sixth Co site, Co(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(5), one Co(6), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(2)Li2Co2Ni square pyramids, corners with three equivalent O(1)Li2Co2Ni square pyramids,  an edgeedge with one O(4)Li2Co3 square pyramid, and edges with three equivalent O(3)Li2Co3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(2), one Co(3), and one Ni(2) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(1)Li2Co2Ni square pyramids, corners with three equivalent O(2)Li2Co2Ni square pyramids,  an edgeedge with one O(3)Li2Co3 square pyramid, and edges with three equivalent O(4)Li2Co3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(4), one Co(5), and one Co(6) atom to form OLi2Co3 square pyramids that share corners with two equivalent O(4)Li2Co3 square pyramids, corners with three equivalent O(3)Li2Co3 square pyramids,  an edgeedge with one O(2)Li2Co2Ni square pyramid, and edges with three equivalent O(1)Li2Co2Ni square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Co(1), one Co(2), and one Co(3) atom to form OLi2Co3 square pyramids that share corners with two equivalent O(3)Li2Co3 square pyramids, corners with three equivalent O(4)Li2Co3 square pyramids,  an edgeedge with one O(1)Li2Co2Ni square pyramid, and edges with three equivalent O(2)Li2Co2Ni square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(4), one Co(5), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Ni(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(4), one Co(6), 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(3), and one Ni(2) atom.
Li2Co3NiO8 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) 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 LiO6 octahedra that share corners with three equivalent Co(3)O6 octahedra, corners with three equivalent Co(6)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(2)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Co(5)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. The Li(1)-O(1) bond length is 2.27 Å. The Li(1)-O(2) bond length is 2.04 Å. The Li(1)-O(3) bond length is 2.20 Å. The Li(1)-O(4) bond length is 2.15 Å. The Li(1)-O(7) bond length is 2.17 Å. The Li(1)-O(8) bond length is 2.16 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent Co(5)O6 octahedra,  an edgeedge with one Co(1)O6 octahedra,  an edgeedge with one Co(3)O6 octahedra,  an edgeedge with one Co(4)O6 octahedra,  an edgeedge with one Co(6)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. The Li(2)-O(1) bond length is 2.14 Å. The Li(2)-O(2) bond length is 2.17 Å. The Li(2)-O(3) bond length is 2.04 Å. The Li(2)-O(4) bond length is 2.31 Å. The Li(2)-O(5) bond length is 2.16 Å. The Li(2)-O(6) bond length is 2.17 Å. There are six inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(4), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. Both Co(1)-O(4) bond lengths are 1.90 Å. Both Co(1)-O(6) bond lengths are 1.92 Å. Both Co(1)-O(8) bond lengths are 1.91 Å. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two 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 Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. Both Co(2)-O(2) bond lengths are 1.90 Å. Both Co(2)-O(4) bond lengths are 1.90 Å. Both Co(2)-O(6) bond lengths are 1.91 Å. In the third Co site, Co(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. Both Co(3)-O(2) bond lengths are 2.11 Å. Both Co(3)-O(4) bond lengths are 1.93 Å. Both Co(3)-O(8) bond lengths are 1.89 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. Both Co(4)-O(3) bond lengths are 1.90 Å. Both Co(4)-O(5) bond lengths are 1.91 Å. Both Co(4)-O(7) bond lengths are 1.91 Å. In the fifth Co site, Co(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form CoO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(6)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. Both Co(5)-O(1) bond lengths are 1.96 Å. Both Co(5)-O(3) bond lengths are 2.08 Å. Both Co(5)-O(5) bond lengths are 1.88 Å. In the sixth Co site, Co(6) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. Both Co(6)-O(1) bond lengths are 1.93 Å. Both Co(6)-O(3) bond lengths are 1.88 Å. Both Co(6)-O(7) bond lengths are 1.91 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(4)O6 octahedra, edges with two equivalent Co(5)O6 octahedra, and edges with two equivalent Co(6)O6 octahedra. Both Ni(1)-O(1) bond lengths are 1.88 Å. Both Ni(1)-O(5) bond lengths are 1.88 Å. Both Ni(1)-O(7) bond lengths are 1.89 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form NiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, and edges with two equivalent Co(3)O6 octahedra. Both Ni(2)-O(2) bond lengths are 1.87 Å. Both Ni(2)-O(6) bond lengths are 1.88 Å. Both Ni(2)-O(8) bond lengths are 1.88 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(5), one Co(6), and one Ni(1) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(2)Li2Co2Ni square pyramids, corners with three equivalent O(1)Li2Co2Ni square pyramids,  an edgeedge with one O(4)Li2Co3 square pyramid, and edges with three equivalent O(3)Li2Co3 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Co(2), one Co(3), and one Ni(2) atom to form OLi2Co2Ni square pyramids that share corners with two equivalent O(1)Li2Co2Ni square pyramids, corners with three equivalent O(2)Li2Co2Ni square pyramids,  an edgeedge with one O(3)Li2Co3 square pyramid, and edges with three equivalent O(4)Li2Co3 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Co(4), one Co(5), and one Co(6) atom to form OLi2Co3 square pyramids that share corners with two equivalent O(4)Li2Co3 square pyramids, corners with three equivalent O(3)Li2Co3 square pyramids,  an edgeedge with one O(2)Li2Co2Ni square pyramid, and edges with three equivalent O(1)Li2Co2Ni square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Co(1), one Co(2), and one Co(3) atom to form OLi2Co3 square pyramids that share corners with two equivalent O(3)Li2Co3 square pyramids, corners with three equivalent O(4)Li2Co3 square pyramids,  an edgeedge with one O(1)Li2Co2Ni square pyramid, and edges with three equivalent O(2)Li2Co2Ni square pyramids. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(4), one Co(5), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Co(1), one Co(2), and one Ni(2) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Co(4), one Co(6), 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(3), and one Ni(2) atom.