CuMoO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(7), and two equivalent O(12) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(6) atom. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(5), and two equivalent O(3) atoms. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(6), and two equivalent O(8) atoms. In the third Cu site, Cu(3) is bonded in a distorted octahedral geometry to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) and one Cu(1) atom. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Cu(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Cu(1), and one Cu(2) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), and two equivalent Cu(1) atoms. In the fifth O site, O(4) is bonded in a distorted linear geometry to one Mo(1) and one Cu(2) atom. In the sixth O site, O(5) is bonded in a linear geometry to one Mo(2) and one Cu(1) atom. In the seventh O site, O(6) is bonded in a 3-coordinate geometry to one Mo(2), one Cu(2), and one Cu(3) atom. In the eighth O site, O(7) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(3), and one Cu(3) atom. In the ninth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mo(3), one Cu(3), and two equivalent Cu(2) atoms. In the tenth O site, O(9) is bonded in a distorted linear geometry to one Mo(3) and one Cu(3) atom. In the eleventh O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mo(2), one Mo(3), and one Cu(3) atom. In the twelfth O site, O(11) is bonded in a distorted T-shaped geometry to one Mo(2), one Cu(2), and one Cu(3) atom.
CuMoO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(7), and two equivalent O(12) atoms. The Mo(1)-O(1) bond length is 1.93 Å. The Mo(1)-O(3) bond length is 2.12 Å. The Mo(1)-O(4) bond length is 1.69 Å. The Mo(1)-O(7) bond length is 1.87 Å. There is one shorter (1.78 Å) and one longer (2.50 Å) Mo(1)-O(12) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(2), one O(5), and one O(6) atom. The Mo(2)-O(1) bond length is 2.02 Å. The Mo(2)-O(10) bond length is 2.54 Å. The Mo(2)-O(11) bond length is 1.85 Å. The Mo(2)-O(2) bond length is 2.08 Å. The Mo(2)-O(5) bond length is 1.70 Å. The Mo(2)-O(6) bond length is 1.76 Å. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one O(10), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. The Mo(3)-O(10) bond length is 1.78 Å. The Mo(3)-O(2) bond length is 2.52 Å. The Mo(3)-O(3) bond length is 1.93 Å. The Mo(3)-O(7) bond length is 2.16 Å. The Mo(3)-O(8) bond length is 1.87 Å. The Mo(3)-O(9) bond length is 1.70 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(5), and two equivalent O(3) atoms. The Cu(1)-O(1) bond length is 1.96 Å. The Cu(1)-O(12) bond length is 1.93 Å. The Cu(1)-O(2) bond length is 1.91 Å. The Cu(1)-O(5) bond length is 2.22 Å. There is one shorter (1.95 Å) and one longer (2.58 Å) Cu(1)-O(3) bond length. In the second Cu site, Cu(2) is bonded in a 6-coordinate geometry to one O(11), one O(2), one O(4), one O(6), and two equivalent O(8) atoms. The Cu(2)-O(11) bond length is 1.97 Å. The Cu(2)-O(2) bond length is 1.93 Å. The Cu(2)-O(4) bond length is 2.26 Å. The Cu(2)-O(6) bond length is 1.92 Å. There is one shorter (1.99 Å) and one longer (2.58 Å) Cu(2)-O(8) bond length. In the third Cu site, Cu(3) is bonded in a distorted octahedral geometry to one O(10), one O(11), one O(6), one O(7), one O(8), and one O(9) atom. The Cu(3)-O(10) bond length is 1.92 Å. The Cu(3)-O(11) bond length is 1.92 Å. The Cu(3)-O(6) bond length is 2.47 Å. The Cu(3)-O(7) bond length is 1.93 Å. The Cu(3)-O(8) bond length is 1.97 Å. The Cu(3)-O(9) bond length is 2.23 Å. There are twelve inequivalent O sites. In the first O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent Mo(1) and one Cu(1) atom. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(1), one Mo(2), and one Cu(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(3), one Cu(1), and one Cu(2) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), and two equivalent Cu(1) atoms. In the fifth O site, O(4) is bonded in a distorted linear geometry to one Mo(1) and one Cu(2) atom. In the sixth O site, O(5) is bonded in a linear geometry to one Mo(2) and one Cu(1) atom. In the seventh O site, O(6) is bonded in a 3-coordinate geometry to one Mo(2), one Cu(2), and one Cu(3) atom. In the eighth O site, O(7) is bonded in a distorted T-shaped geometry to one Mo(1), one Mo(3), and one Cu(3) atom. In the ninth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Mo(3), one Cu(3), and two equivalent Cu(2) atoms. In the tenth O site, O(9) is bonded in a distorted linear geometry to one Mo(3) and one Cu(3) atom. In the eleventh O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Mo(2), one Mo(3), and one Cu(3) atom. In the twelfth O site, O(11) is bonded in a distorted T-shaped geometry to one Mo(2), one Cu(2), and one Cu(3) atom.