Li4Co5NiO12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(8) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent O(7) atoms to form edge-sharing CoO6 octahedra. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms to form edge-sharing CoO6 octahedra. In the fifth Co site, Co(5) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form edge-sharing CoO6 octahedra. Ni(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with six equivalent Co(2)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(5) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(4) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), two equivalent Co(2), and one Ni(1) atom to form OLi2Co2Ni trigonal bipyramids that share  a cornercorner with one O(5)Li2Co2Ni trigonal bipyramid, corners with two equivalent O(6)Li2Co2Ni trigonal bipyramids, corners with two equivalent O(8)Li2Co3 trigonal bipyramids,  an edgeedge with one O(5)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(7)Li2Co3 trigonal bipyramid, and edges with three equivalent O(6)Li2Co2Ni trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), two equivalent Co(2), and one Ni(1) atom to form OLi2Co2Ni trigonal bipyramids that share  a cornercorner with one O(6)Li2Co2Ni trigonal bipyramid, corners with two equivalent O(5)Li2Co2Ni trigonal bipyramids, corners with two equivalent O(7)Li2Co3 trigonal bipyramids,  an edgeedge with one O(6)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(8)Li2Co3 trigonal bipyramid, and edges with three equivalent O(5)Li2Co2Ni trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Co(3), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share corners with two equivalent O(6)Li2Co2Ni trigonal bipyramids, corners with three equivalent O(7)Li2Co3 trigonal bipyramids,  an edgeedge with one O(5)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(7)Li2Co3 trigonal bipyramid, and edges with three equivalent O(8)Li2Co3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Co(1), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share corners with two equivalent O(5)Li2Co2Ni trigonal bipyramids, corners with three equivalent O(8)Li2Co3 trigonal bipyramids,  an edgeedge with one O(6)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(8)Li2Co3 trigonal bipyramid, and edges with three equivalent O(7)Li2Co3 trigonal bipyramids.
Li4Co5NiO12 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. The Li(1)-O(5) bond length is 2.06 Å. The Li(1)-O(6) bond length is 2.02 Å. The Li(1)-O(7) bond length is 2.02 Å. The Li(1)-O(8) bond length is 2.04 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(5), one O(6), one O(7), and one O(8) atom. The Li(2)-O(5) bond length is 2.04 Å. The Li(2)-O(6) bond length is 2.05 Å. The Li(2)-O(7) bond length is 1.98 Å. The Li(2)-O(8) bond length is 2.07 Å. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(8) atoms to form edge-sharing CoO6 octahedra. Both Co(1)-O(2) bond lengths are 1.90 Å. All Co(1)-O(8) bond lengths are 1.94 Å. In the second Co site, Co(2) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. The Co(2)-O(3) bond length is 1.90 Å. The Co(2)-O(4) bond length is 1.90 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Co(2)-O(5) bond length. There is one shorter (1.93 Å) and one longer (1.94 Å) Co(2)-O(6) bond length. In the third Co site, Co(3) is bonded to two equivalent O(1) and four equivalent O(7) atoms to form edge-sharing CoO6 octahedra. Both Co(3)-O(1) bond lengths are 1.87 Å. All Co(3)-O(7) bond lengths are 2.04 Å. In the fourth Co site, Co(4) is bonded to two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms to form edge-sharing CoO6 octahedra. Both Co(4)-O(2) bond lengths are 1.88 Å. Both Co(4)-O(7) bond lengths are 1.88 Å. Both Co(4)-O(8) bond lengths are 1.92 Å. In the fifth Co site, Co(5) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form edge-sharing CoO6 octahedra. Both Co(5)-O(1) bond lengths are 1.91 Å. Both Co(5)-O(7) bond lengths are 1.95 Å. Both Co(5)-O(8) bond lengths are 1.92 Å. Ni(1) is bonded to one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with six equivalent Co(2)O6 octahedra. The Ni(1)-O(3) bond length is 1.90 Å. The Ni(1)-O(4) bond length is 1.90 Å. Both Ni(1)-O(5) bond lengths are 1.92 Å. Both Ni(1)-O(6) bond lengths are 1.92 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(3) and two equivalent Co(5) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Co(1) and two equivalent Co(4) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), two equivalent Co(2), and one Ni(1) atom to form OLi2Co2Ni trigonal bipyramids that share  a cornercorner with one O(5)Li2Co2Ni trigonal bipyramid, corners with two equivalent O(6)Li2Co2Ni trigonal bipyramids, corners with two equivalent O(8)Li2Co3 trigonal bipyramids,  an edgeedge with one O(5)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(7)Li2Co3 trigonal bipyramid, and edges with three equivalent O(6)Li2Co2Ni trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), two equivalent Co(2), and one Ni(1) atom to form OLi2Co2Ni trigonal bipyramids that share  a cornercorner with one O(6)Li2Co2Ni trigonal bipyramid, corners with two equivalent O(5)Li2Co2Ni trigonal bipyramids, corners with two equivalent O(7)Li2Co3 trigonal bipyramids,  an edgeedge with one O(6)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(8)Li2Co3 trigonal bipyramid, and edges with three equivalent O(5)Li2Co2Ni trigonal bipyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Co(3), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share corners with two equivalent O(6)Li2Co2Ni trigonal bipyramids, corners with three equivalent O(7)Li2Co3 trigonal bipyramids,  an edgeedge with one O(5)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(7)Li2Co3 trigonal bipyramid, and edges with three equivalent O(8)Li2Co3 trigonal bipyramids. In the eighth O site, O(8) is bonded to one Li(1), one Li(2), one Co(1), one Co(4), and one Co(5) atom to form OLi2Co3 trigonal bipyramids that share corners with two equivalent O(5)Li2Co2Ni trigonal bipyramids, corners with three equivalent O(8)Li2Co3 trigonal bipyramids,  an edgeedge with one O(6)Li2Co2Ni trigonal bipyramid,  an edgeedge with one O(8)Li2Co3 trigonal bipyramid, and edges with three equivalent O(7)Li2Co3 trigonal bipyramids.