Cu2O3Cl crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing CuO6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Cu(3)Cl2O4 octahedra. In the third Cu site, Cu(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share edges with two equivalent Cu(2)Cl2O4 octahedra, edges with two equivalent Cu(3)Cl2O4 octahedra, and edges with two equivalent Cu(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(3) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. Cl(1) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(3) atoms.
Cu2O3Cl crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted edge-sharing CuO6 octahedra. Both Cu(1)-O(1) bond lengths are 2.13 Å. Both Cu(1)-O(2) bond lengths are 1.92 Å. Both Cu(1)-O(3) bond lengths are 1.91 Å. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share edges with two equivalent Cu(1)O6 octahedra and edges with four equivalent Cu(3)Cl2O4 octahedra. Both Cu(2)-O(1) bond lengths are 1.88 Å. Both Cu(2)-O(3) bond lengths are 1.90 Å. Both Cu(2)-Cl(1) bond lengths are 2.63 Å. In the third Cu site, Cu(3) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted CuCl2O4 octahedra that share edges with two equivalent Cu(2)Cl2O4 octahedra, edges with two equivalent Cu(3)Cl2O4 octahedra, and edges with two equivalent Cu(1)O6 octahedra. The Cu(3)-O(1) bond length is 1.87 Å. The Cu(3)-O(3) bond length is 1.90 Å. There is one shorter (1.89 Å) and one longer (1.90 Å) Cu(3)-O(2) bond length. There is one shorter (2.65 Å) and one longer (2.66 Å) Cu(3)-Cl(1) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Cu(1), one Cu(2), and one Cu(3) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Cu(1) and two equivalent Cu(3) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Cu(1), one Cu(2), and one Cu(3) atom. Cl(1) is bonded in a 3-coordinate geometry to one Cu(2) and two equivalent Cu(3) atoms.