Li3Co3CuO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(1), and one Cu(1) atom to form OLi2Co2Cu square pyramids that share corners with nine equivalent O(1)Li2Co2Cu square pyramids, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(1)Li2Co2Cu square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li2Co2Cu square pyramids. The corner-sharing octahedra are not tilted.
Li3Co3CuO8 crystallizes in the trigonal R-3m space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Li(1)-O(2) bond lengths are 2.13 Å. All Li(1)-O(1) bond lengths are 2.16 Å. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Cu(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Both Co(1)-O(2) bond lengths are 2.03 Å. All Co(1)-O(1) bond lengths are 2.01 Å. Cu(1) is bonded to six equivalent O(1) atoms to form CuO6 octahedra that share edges with six equivalent Li(1)O6 octahedra and edges with six equivalent Co(1)O6 octahedra. All Cu(1)-O(1) bond lengths are 1.96 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Co(1), and one Cu(1) atom to form OLi2Co2Cu square pyramids that share corners with nine equivalent O(1)Li2Co2Cu square pyramids, edges with four equivalent O(2)Li3Co3 octahedra, and edges with four equivalent O(1)Li2Co2Cu square pyramids. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with six equivalent O(2)Li3Co3 octahedra and edges with twelve equivalent O(1)Li2Co2Cu square pyramids. The corner-sharing octahedra are not tilted.