Li4Co3NiO8 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form 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 Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)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 2-6°. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent 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, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are three inequivalent Co sites. In the first Co site, Co(1) 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 CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  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, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the third Co site, Co(3) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the second Ni site, Ni(2) is bonded to two equivalent O(6) and four equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(2), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra,  an edgeedge with one O(5)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(6)Li3Co2Ni octahedra, and edges with six equivalent O(4)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(4), two equivalent Li(3), one Co(3), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra,  an edgeedge with one O(6)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(5)Li3Co2Ni octahedra, and edges with six equivalent O(3)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Co(1), one Co(3), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(3)Li3Co2Ni octahedra, corners with three equivalent O(4)Li3Co2Ni octahedra,  an edgeedge with one O(4)Li3Co2Ni octahedra,  an edgeedge with one O(6)Li3Co2Ni octahedra,  an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(5)Li3Co2Ni octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Co(1), one Co(2), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(3)Li3Co2Ni octahedra, corners with three equivalent O(4)Li3Co2Ni octahedra,  an edgeedge with one O(3)Li3Co2Ni octahedra,  an edgeedge with one O(5)Li3Co2Ni octahedra,  an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(6)Li3Co2Ni octahedra, and edges with three equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(3), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(5)Li3Co2Ni octahedra, corners with three equivalent O(6)Li3Co2Ni octahedra,  an edgeedge with one O(1)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(2)Li3Co3 octahedra, and edges with six equivalent O(3)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), two equivalent Co(1), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(5)Li3Co2Ni octahedra, corners with three equivalent O(6)Li3Co2Ni octahedra,  an edgeedge with one O(2)Li3Co3 octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(1)Li3Co3 octahedra, and edges with six equivalent O(4)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-1°.
Li4Co3NiO8 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form 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 Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. The Li(1)-O(5) bond length is 2.14 Å. The Li(1)-O(6) bond length is 2.10 Å. Both Li(1)-O(3) bond lengths are 2.10 Å. Both Li(1)-O(4) bond lengths are 2.08 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(4)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 2-6°. Both Li(2)-O(1) bond lengths are 2.10 Å. Both Li(2)-O(4) bond lengths are 2.16 Å. Both Li(2)-O(6) bond lengths are 2.17 Å. In the third Li site, Li(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. Both Li(3)-O(2) bond lengths are 2.10 Å. Both Li(3)-O(3) bond lengths are 2.15 Å. Both Li(3)-O(5) bond lengths are 2.18 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Co(2)O6 octahedra, corners with three equivalent 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, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. The Li(4)-O(1) bond length is 2.07 Å. The Li(4)-O(2) bond length is 2.29 Å. Both Li(4)-O(3) bond lengths are 2.27 Å. Both Li(4)-O(4) bond lengths are 2.13 Å. There are three inequivalent Co sites. In the first Co site, Co(1) 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 CoO6 octahedra that share corners with three equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  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, edges with two equivalent Li(4)O6 octahedra, and edges with two equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-9°. The Co(1)-O(1) bond length is 2.03 Å. The Co(1)-O(2) bond length is 2.05 Å. The Co(1)-O(3) bond length is 2.05 Å. The Co(1)-O(4) bond length is 2.05 Å. The Co(1)-O(5) bond length is 1.97 Å. The Co(1)-O(6) bond length is 1.96 Å. In the second Co site, Co(2) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. Both Co(2)-O(1) bond lengths are 2.08 Å. All Co(2)-O(4) bond lengths are 1.98 Å. In the third Co site, Co(3) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form CoO6 octahedra that share corners with six equivalent Li(4)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-2°. Both Co(3)-O(2) bond lengths are 1.95 Å. All Co(3)-O(3) bond lengths are 1.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(5) and four equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(3)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. Both Ni(1)-O(5) bond lengths are 2.07 Å. All Ni(1)-O(3) bond lengths are 2.05 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(6) and four equivalent O(4) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Co(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Both Ni(2)-O(6) bond lengths are 2.11 Å. All Ni(2)-O(4) bond lengths are 2.06 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), two equivalent Li(2), one Co(2), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra,  an edgeedge with one O(5)Li3Co2Ni octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(6)Li3Co2Ni octahedra, and edges with six equivalent O(4)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(4), two equivalent Li(3), one Co(3), and two equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Co3 octahedra,  an edgeedge with one O(6)Li3Co2Ni octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(5)Li3Co2Ni octahedra, and edges with six equivalent O(3)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Li(4), one Co(1), one Co(3), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(3)Li3Co2Ni octahedra, corners with three equivalent O(4)Li3Co2Ni octahedra,  an edgeedge with one O(4)Li3Co2Ni octahedra,  an edgeedge with one O(6)Li3Co2Ni octahedra,  an edgeedge with one O(1)Li3Co3 octahedra, edges with three equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(5)Li3Co2Ni octahedra, and edges with three equivalent O(2)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(4), one Co(1), one Co(2), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(3)Li3Co2Ni octahedra, corners with three equivalent O(4)Li3Co2Ni octahedra,  an edgeedge with one O(3)Li3Co2Ni octahedra,  an edgeedge with one O(5)Li3Co2Ni octahedra,  an edgeedge with one O(2)Li3Co3 octahedra, edges with three equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(6)Li3Co2Ni octahedra, and edges with three equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fifth O site, O(5) is bonded to one Li(1), two equivalent Li(3), two equivalent Co(1), and one Ni(1) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(5)Li3Co2Ni octahedra, corners with three equivalent O(6)Li3Co2Ni octahedra,  an edgeedge with one O(1)Li3Co3 octahedra, edges with two equivalent O(4)Li3Co2Ni octahedra, edges with three equivalent O(2)Li3Co3 octahedra, and edges with six equivalent O(3)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Li(2), two equivalent Co(1), and one Ni(2) atom to form OLi3Co2Ni octahedra that share corners with three equivalent O(5)Li3Co2Ni octahedra, corners with three equivalent O(6)Li3Co2Ni octahedra,  an edgeedge with one O(2)Li3Co3 octahedra, edges with two equivalent O(3)Li3Co2Ni octahedra, edges with three equivalent O(1)Li3Co3 octahedra, and edges with six equivalent O(4)Li3Co2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-1°.