Mo2Cu3(HO5)2 crystallizes in the triclinic P-1 space group. Mo(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form MoO4 tetrahedra that share corners with two equivalent Cu(2)O6 octahedra and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-60°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra and edges with four equivalent Cu(1)O6 octahedra. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Cu(1), and one H(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(1) atom.
Mo2Cu3(HO5)2 crystallizes in the triclinic P-1 space group. Mo(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form MoO4 tetrahedra that share corners with two equivalent Cu(2)O6 octahedra and corners with four equivalent Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-60°. The Mo(1)-O(2) bond length is 1.75 Å. The Mo(1)-O(3) bond length is 1.79 Å. The Mo(1)-O(4) bond length is 1.79 Å. The Mo(1)-O(5) bond length is 1.76 Å. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form distorted CuO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra,  an edgeedge with one Cu(1)O6 octahedra, and edges with two equivalent Cu(2)O6 octahedra. The Cu(1)-O(2) bond length is 2.25 Å. The Cu(1)-O(3) bond length is 2.48 Å. The Cu(1)-O(4) bond length is 1.92 Å. The Cu(1)-O(5) bond length is 1.93 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cu(1)-O(1) bond length. In the second Cu site, Cu(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CuO6 octahedra that share corners with four equivalent Mo(1)O4 tetrahedra and edges with four equivalent Cu(1)O6 octahedra. Both Cu(2)-O(1) bond lengths are 2.00 Å. Both Cu(2)-O(2) bond lengths are 2.38 Å. Both Cu(2)-O(3) bond lengths are 1.92 Å. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Cu(2), two equivalent Cu(1), and one H(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(1) atom.