CuMoO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form MoO4 tetrahedra that share corners with three equivalent Cu(1)O5 trigonal bipyramids. In the second Mo site, Mo(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form distorted MoO4 tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids. 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 one O(6) atom to form distorted CuO5 trigonal bipyramids that share corners with two equivalent Mo(2)O4 tetrahedra and corners with three equivalent Mo(1)O4 tetrahedra. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one Cu(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Mo(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mo(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(2), one Cu(1), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(2) and one Cu(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(2) atom.
CuMoO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form MoO4 tetrahedra that share corners with three equivalent Cu(1)O5 trigonal bipyramids. The Mo(1)-O(2) bond length is 1.78 Å. The Mo(1)-O(3) bond length is 1.76 Å. The Mo(1)-O(5) bond length is 1.89 Å. The Mo(1)-O(8) bond length is 1.80 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form distorted MoO4 tetrahedra that share corners with two equivalent Cu(1)O5 trigonal bipyramids. The Mo(2)-O(1) bond length is 1.80 Å. The Mo(2)-O(4) bond length is 1.92 Å. The Mo(2)-O(6) bond length is 1.81 Å. The Mo(2)-O(7) bond length is 1.74 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 one O(6) atom to form distorted CuO5 trigonal bipyramids that share corners with two equivalent Mo(2)O4 tetrahedra and corners with three equivalent Mo(1)O4 tetrahedra. The Cu(1)-O(2) bond length is 1.89 Å. The Cu(1)-O(3) bond length is 2.49 Å. The Cu(1)-O(4) bond length is 1.98 Å. The Cu(1)-O(5) bond length is 1.96 Å. The Cu(1)-O(6) bond length is 1.92 Å. In the second Cu site, Cu(2) is bonded in a rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. The Cu(2)-O(1) bond length is 1.90 Å. The Cu(2)-O(4) bond length is 1.99 Å. The Cu(2)-O(5) bond length is 1.95 Å. The Cu(2)-O(8) bond length is 1.92 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one Cu(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Mo(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Mo(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(2), one Cu(1), and one Cu(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mo(1), one Cu(1), and one Cu(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Mo(2) and one Cu(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Mo(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mo(1) and one Cu(2) atom.