Li4Co5CuO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Cu(1)O6 octahedra. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. Cu(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with six equivalent Co(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(2), and one Cu(1) atom to form OLi2Co2Cu trigonal bipyramids that share corners with two equivalent O(2)Li2Co3 square pyramids, corners with three equivalent O(1)Li2Co2Cu trigonal bipyramids,  an edgeedge with one O(2)Li2Co3 square pyramid, and edges with four equivalent O(1)Li2Co2Cu trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(3), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share corners with three equivalent O(2)Li2Co3 square pyramids, corners with two equivalent O(1)Li2Co2Cu trigonal bipyramids, edges with four equivalent O(2)Li2Co3 square pyramids, and  an edgeedge with one O(1)Li2Co2Cu trigonal bipyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Cu(1) atom.
Li4Co5CuO12 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There is one shorter (2.01 Å) and one longer (2.02 Å) Li(1)-O(1) bond length. There is one shorter (2.03 Å) and one longer (2.04 Å) Li(1)-O(2) bond length. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. Both Co(1)-O(3) bond lengths are 1.92 Å. There are two shorter (1.91 Å) and two longer (1.95 Å) Co(1)-O(2) bond lengths. In the second Co site, Co(2) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CoO6 octahedra that share edges with three equivalent Co(2)O6 octahedra and edges with three equivalent Cu(1)O6 octahedra. Both Co(2)-O(4) bond lengths are 1.90 Å. There are two shorter (1.92 Å) and two longer (1.94 Å) Co(2)-O(1) bond lengths. In the third Co site, Co(3) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form edge-sharing CoO6 octahedra. Both Co(3)-O(3) bond lengths are 1.87 Å. All Co(3)-O(2) bond lengths are 1.92 Å. Cu(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with six equivalent Co(2)O6 octahedra. Both Cu(1)-O(4) bond lengths are 1.90 Å. All Cu(1)-O(1) bond lengths are 1.99 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(2), and one Cu(1) atom to form OLi2Co2Cu trigonal bipyramids that share corners with two equivalent O(2)Li2Co3 square pyramids, corners with three equivalent O(1)Li2Co2Cu trigonal bipyramids,  an edgeedge with one O(2)Li2Co3 square pyramid, and edges with four equivalent O(1)Li2Co2Cu trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Co(3), and two equivalent Co(1) atoms to form OLi2Co3 square pyramids that share corners with three equivalent O(2)Li2Co3 square pyramids, corners with two equivalent O(1)Li2Co2Cu trigonal bipyramids, edges with four equivalent O(2)Li2Co3 square pyramids, and  an edgeedge with one O(1)Li2Co2Cu trigonal bipyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Co(3) and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Co(2) and one Cu(1) atom.