Cu3TiO4 crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra and edges with four equivalent Cu(1)O6 octahedra. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(1) and one O(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Cu(2), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Cu(1), and one Cu(2) atom.
Cu3TiO4 crystallizes in the monoclinic P2_1/c space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra and edges with four equivalent Cu(1)O6 octahedra. Both Ti(1)-O(1) bond lengths are 1.93 Å. There are two shorter (2.02 Å) and two longer (2.05 Å) Ti(1)-O(2) bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CuO6 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Ti(1)O6 octahedra. Both Cu(1)-O(2) bond lengths are 2.08 Å. There are two shorter (1.98 Å) and two longer (2.35 Å) Cu(1)-O(1) bond lengths. In the second Cu site, Cu(2) is bonded in a linear geometry to one O(1) and one O(2) atom. The Cu(2)-O(1) bond length is 1.82 Å. The Cu(2)-O(2) bond length is 1.85 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Cu(2), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Cu(1), and one Cu(2) atom.