Li4CoNi5O12 crystallizes in the monoclinic C2 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(1), one O(2), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. Co(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with three equivalent Ni(2)O6 octahedra and edges with three equivalent Ni(3)O6 octahedra. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with three equivalent Co(1)O6 octahedra and edges with three equivalent Ni(3)O6 octahedra. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with three equivalent Co(1)O6 octahedra and edges with three equivalent Ni(2)O6 octahedra. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(1), one Ni(2), and one Ni(3) atom to form distorted OLi2CoNi2 square pyramids that share  a cornercorner with one O(1)Li2CoNi2 square pyramid, corners with two equivalent O(5)Li2CoNi2 square pyramids, corners with two equivalent O(3)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(1)Li2CoNi2 square pyramid,  an edgeedge with one O(2)Li2Ni3 square pyramid, and edges with three equivalent O(5)Li2CoNi2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and one Ni(5) atom to form distorted OLi2Ni3 square pyramids that share  a cornercorner with one O(2)Li2Ni3 square pyramid, corners with two equivalent O(5)Li2CoNi2 square pyramids, corners with two equivalent O(3)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(1)Li2CoNi2 square pyramid,  an edgeedge with one O(2)Li2Ni3 square pyramid, and edges with three equivalent O(3)Li2Ni3 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and one Ni(5) atom to form distorted OLi2Ni3 trigonal bipyramids that share corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with two equivalent O(2)Li2Ni3 square pyramids,  a cornercorner with one O(3)Li2Ni3 trigonal bipyramid,  an edgeedge with one O(5)Li2CoNi2 square pyramid, edges with three equivalent O(2)Li2Ni3 square pyramids, and  an edgeedge with one O(3)Li2Ni3 trigonal bipyramid. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ni(1), one Ni(4), and one Ni(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Co(1), one Ni(2), and one Ni(3) atom to form distorted OLi2CoNi2 square pyramids that share  a cornercorner with one O(5)Li2CoNi2 square pyramid, corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with two equivalent O(2)Li2Ni3 square pyramids,  an edgeedge with one O(5)Li2CoNi2 square pyramid, edges with three equivalent O(1)Li2CoNi2 square pyramids, and  an edgeedge with one O(3)Li2Ni3 trigonal bipyramid. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Co(1), one Ni(2), and one Ni(3) atom.
Li4CoNi5O12 crystallizes in the monoclinic C2 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(1), one O(2), one O(3), and one O(5) atom. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(5) bond length is 2.02 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(2), one O(3), and one O(5) atom. The Li(2)-O(1) bond length is 2.04 Å. The Li(2)-O(2) bond length is 2.01 Å. The Li(2)-O(3) bond length is 2.13 Å. The Li(2)-O(5) bond length is 2.02 Å. Co(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form CoO6 octahedra that share edges with three equivalent Ni(2)O6 octahedra and edges with three equivalent Ni(3)O6 octahedra. Both Co(1)-O(1) bond lengths are 1.91 Å. Both Co(1)-O(5) bond lengths are 1.91 Å. Both Co(1)-O(6) bond lengths are 1.90 Å. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. Both Ni(1)-O(2) bond lengths are 1.86 Å. Both Ni(1)-O(3) bond lengths are 1.91 Å. Both Ni(1)-O(4) bond lengths are 1.90 Å. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with three equivalent Co(1)O6 octahedra and edges with three equivalent Ni(3)O6 octahedra. Both Ni(2)-O(1) bond lengths are 2.10 Å. Both Ni(2)-O(5) bond lengths are 1.90 Å. Both Ni(2)-O(6) bond lengths are 1.90 Å. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form NiO6 octahedra that share edges with three equivalent Co(1)O6 octahedra and edges with three equivalent Ni(2)O6 octahedra. Both Ni(3)-O(1) bond lengths are 1.89 Å. Both Ni(3)-O(5) bond lengths are 2.11 Å. Both Ni(3)-O(6) bond lengths are 1.90 Å. In the fourth Ni site, Ni(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. Both Ni(4)-O(2) bond lengths are 2.07 Å. Both Ni(4)-O(3) bond lengths are 1.93 Å. Both Ni(4)-O(4) bond lengths are 1.90 Å. In the fifth Ni site, Ni(5) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. Both Ni(5)-O(2) bond lengths are 2.01 Å. Both Ni(5)-O(3) bond lengths are 2.02 Å. Both Ni(5)-O(4) bond lengths are 1.91 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Co(1), one Ni(2), and one Ni(3) atom to form distorted OLi2CoNi2 square pyramids that share  a cornercorner with one O(1)Li2CoNi2 square pyramid, corners with two equivalent O(5)Li2CoNi2 square pyramids, corners with two equivalent O(3)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(1)Li2CoNi2 square pyramid,  an edgeedge with one O(2)Li2Ni3 square pyramid, and edges with three equivalent O(5)Li2CoNi2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and one Ni(5) atom to form distorted OLi2Ni3 square pyramids that share  a cornercorner with one O(2)Li2Ni3 square pyramid, corners with two equivalent O(5)Li2CoNi2 square pyramids, corners with two equivalent O(3)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(1)Li2CoNi2 square pyramid,  an edgeedge with one O(2)Li2Ni3 square pyramid, and edges with three equivalent O(3)Li2Ni3 trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), one Ni(4), and one Ni(5) atom to form distorted OLi2Ni3 trigonal bipyramids that share corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with two equivalent O(2)Li2Ni3 square pyramids,  a cornercorner with one O(3)Li2Ni3 trigonal bipyramid,  an edgeedge with one O(5)Li2CoNi2 square pyramid, edges with three equivalent O(2)Li2Ni3 square pyramids, and  an edgeedge with one O(3)Li2Ni3 trigonal bipyramid. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ni(1), one Ni(4), and one Ni(5) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Co(1), one Ni(2), and one Ni(3) atom to form distorted OLi2CoNi2 square pyramids that share  a cornercorner with one O(5)Li2CoNi2 square pyramid, corners with two equivalent O(1)Li2CoNi2 square pyramids, corners with two equivalent O(2)Li2Ni3 square pyramids,  an edgeedge with one O(5)Li2CoNi2 square pyramid, edges with three equivalent O(1)Li2CoNi2 square pyramids, and  an edgeedge with one O(3)Li2Ni3 trigonal bipyramid. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Co(1), one Ni(2), and one Ni(3) atom.