Li6CoNi5O12 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one O(4), and one O(6) atom. Co(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with six equivalent Ni(1)O6 octahedra. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share edges with three equivalent Co(1)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form edge-sharing NiO6 octahedra. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) 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(2), one Li(3), one Ni(3), and two equivalent Ni(2) atoms to form distorted OLi2Ni3 trigonal bipyramids that share  a cornercorner with one O(3)Li2CoNi2 square pyramid,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(1)Li2Ni3 trigonal bipyramid, corners with two equivalent O(4)Li2CoNi2 trigonal bipyramids, corners with three equivalent O(6)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(1)Li2Ni3 trigonal bipyramid, and edges with two equivalent O(6)Li2Ni3 trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ni(3), and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Co(1), and two equivalent Ni(1) atoms to form distorted OLi2CoNi2 square pyramids that share  a cornercorner with one O(3)Li2CoNi2 square pyramid,  a cornercorner with one O(1)Li2Ni3 trigonal bipyramid, corners with two equivalent O(6)Li2Ni3 trigonal bipyramids, corners with three equivalent O(4)Li2CoNi2 trigonal bipyramids, corners with three equivalent O(5)Li2CoNi2 trigonal bipyramids,  an edgeedge with one O(3)Li2CoNi2 square pyramid, edges with two equivalent O(4)Li2CoNi2 trigonal bipyramids, and edges with two equivalent O(5)Li2CoNi2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Co(1), and two equivalent Ni(1) atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with three equivalent O(3)Li2CoNi2 square pyramids,  a cornercorner with one O(4)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(6)Li2Ni3 trigonal bipyramid, corners with two equivalent O(1)Li2Ni3 trigonal bipyramids, corners with three equivalent O(5)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(3)Li2CoNi2 square pyramids,  an edgeedge with one O(4)Li2CoNi2 trigonal bipyramid, and edges with two equivalent O(5)Li2CoNi2 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Co(1), and two equivalent Ni(1) atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with three equivalent O(3)Li2CoNi2 square pyramids,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(1)Li2Ni3 trigonal bipyramid,  a cornercorner with one O(6)Li2Ni3 trigonal bipyramid, corners with three equivalent O(4)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(3)Li2CoNi2 square pyramids,  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid, and edges with two equivalent O(4)Li2CoNi2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Ni(3), and two equivalent Ni(2) atoms to form distorted OLi2Ni3 trigonal bipyramids that share corners with two equivalent O(3)Li2CoNi2 square pyramids,  a cornercorner with one O(4)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(6)Li2Ni3 trigonal bipyramid, corners with three equivalent O(1)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(6)Li2Ni3 trigonal bipyramid, and edges with two equivalent O(1)Li2Ni3 trigonal bipyramids.
Li6CoNi5O12 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(2), one O(3), one O(5), and one O(6) atom. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(3) bond length is 2.06 Å. The Li(1)-O(5) bond length is 2.04 Å. The Li(1)-O(6) bond length is 2.03 Å. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. The Li(2)-O(1) bond length is 2.00 Å. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(4) bond length is 1.98 Å. The Li(2)-O(5) bond length is 1.98 Å. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(1), one O(3), one O(4), and one O(6) atom. The Li(3)-O(1) bond length is 2.00 Å. The Li(3)-O(3) bond length is 2.06 Å. The Li(3)-O(4) bond length is 1.94 Å. The Li(3)-O(6) bond length is 1.99 Å. Co(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form CoO6 octahedra that share edges with six equivalent Ni(1)O6 octahedra. Both Co(1)-O(3) bond lengths are 1.95 Å. Both Co(1)-O(4) bond lengths are 1.94 Å. Both Co(1)-O(5) bond lengths are 1.94 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share edges with three equivalent Co(1)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. There is one shorter (1.91 Å) and one longer (2.02 Å) Ni(1)-O(3) bond length. There is one shorter (1.99 Å) and one longer (2.06 Å) Ni(1)-O(4) bond length. There is one shorter (1.91 Å) and one longer (2.09 Å) Ni(1)-O(5) bond length. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form edge-sharing NiO6 octahedra. There is one shorter (1.91 Å) and one longer (2.15 Å) Ni(2)-O(1) bond length. There is one shorter (1.91 Å) and one longer (1.92 Å) Ni(2)-O(2) bond length. There is one shorter (1.93 Å) and one longer (2.15 Å) Ni(2)-O(6) bond length. In the third Ni site, Ni(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form edge-sharing NiO6 octahedra. Both Ni(3)-O(1) bond lengths are 1.92 Å. Both Ni(3)-O(2) bond lengths are 2.15 Å. Both Ni(3)-O(6) bond lengths are 1.91 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ni(3), and two equivalent Ni(2) atoms to form distorted OLi2Ni3 trigonal bipyramids that share  a cornercorner with one O(3)Li2CoNi2 square pyramid,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(1)Li2Ni3 trigonal bipyramid, corners with two equivalent O(4)Li2CoNi2 trigonal bipyramids, corners with three equivalent O(6)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(1)Li2Ni3 trigonal bipyramid, and edges with two equivalent O(6)Li2Ni3 trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Ni(3), and two equivalent Ni(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Co(1), and two equivalent Ni(1) atoms to form distorted OLi2CoNi2 square pyramids that share  a cornercorner with one O(3)Li2CoNi2 square pyramid,  a cornercorner with one O(1)Li2Ni3 trigonal bipyramid, corners with two equivalent O(6)Li2Ni3 trigonal bipyramids, corners with three equivalent O(4)Li2CoNi2 trigonal bipyramids, corners with three equivalent O(5)Li2CoNi2 trigonal bipyramids,  an edgeedge with one O(3)Li2CoNi2 square pyramid, edges with two equivalent O(4)Li2CoNi2 trigonal bipyramids, and edges with two equivalent O(5)Li2CoNi2 trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Co(1), and two equivalent Ni(1) atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with three equivalent O(3)Li2CoNi2 square pyramids,  a cornercorner with one O(4)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(6)Li2Ni3 trigonal bipyramid, corners with two equivalent O(1)Li2Ni3 trigonal bipyramids, corners with three equivalent O(5)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(3)Li2CoNi2 square pyramids,  an edgeedge with one O(4)Li2CoNi2 trigonal bipyramid, and edges with two equivalent O(5)Li2CoNi2 trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Co(1), and two equivalent Ni(1) atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with three equivalent O(3)Li2CoNi2 square pyramids,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(1)Li2Ni3 trigonal bipyramid,  a cornercorner with one O(6)Li2Ni3 trigonal bipyramid, corners with three equivalent O(4)Li2CoNi2 trigonal bipyramids, edges with two equivalent O(3)Li2CoNi2 square pyramids,  an edgeedge with one O(5)Li2CoNi2 trigonal bipyramid, and edges with two equivalent O(4)Li2CoNi2 trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(3), one Ni(3), and two equivalent Ni(2) atoms to form distorted OLi2Ni3 trigonal bipyramids that share corners with two equivalent O(3)Li2CoNi2 square pyramids,  a cornercorner with one O(4)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(5)Li2CoNi2 trigonal bipyramid,  a cornercorner with one O(6)Li2Ni3 trigonal bipyramid, corners with three equivalent O(1)Li2Ni3 trigonal bipyramids,  an edgeedge with one O(6)Li2Ni3 trigonal bipyramid, and edges with two equivalent O(1)Li2Ni3 trigonal bipyramids.