CuV2O6 crystallizes in the triclinic P-1 space group. V(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), and three equivalent O(3) atoms. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing CuO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent V(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms.
CuV2O6 crystallizes in the triclinic P-1 space group. V(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(1), and three equivalent O(3) atoms. The V(1)-O(2) bond length is 1.67 Å. There is one shorter (1.70 Å) and one longer (2.54 Å) V(1)-O(1) bond length. There are a spread of V(1)-O(3) bond distances ranging from 1.85-2.07 Å. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing CuO6 octahedra. Both Cu(1)-O(1) bond lengths are 1.91 Å. There are two shorter (1.99 Å) and two longer (2.48 Å) Cu(1)-O(2) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent V(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(1) and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent V(1) atoms.