LiCu3O4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with four equivalent Cu(1)O6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Li(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms.
LiCu3O4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with four equivalent Cu(1)O6 octahedra. Both Li(1)-O(2) bond lengths are 2.09 Å. There are two shorter (2.21 Å) and two longer (2.31 Å) Li(1)-O(1) bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted CuO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Li(1)O6 octahedra. Both Cu(1)-O(1) bond lengths are 1.95 Å. There are two shorter (1.96 Å) and two longer (2.40 Å) Cu(1)-O(2) bond lengths. In the second Cu site, Cu(2) is bonded in a distorted square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(2)-O(1) bond lengths are 1.92 Å. Both Cu(2)-O(2) bond lengths are 1.93 Å. In the third Cu site, Cu(3) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(3)-O(1) bond lengths are 1.97 Å. Both Cu(3)-O(2) bond lengths are 1.92 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Cu(2), one Cu(3), and two equivalent Cu(1) atoms.