CuPO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cu(2) atom.
CuPO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Cu(1)-O(1) bond lengths are 1.87 Å. Both Cu(1)-O(2) bond lengths are 1.86 Å. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(5) atoms. Both Cu(2)-O(3) bond lengths are 1.86 Å. Both Cu(2)-O(5) bond lengths are 1.79 Å. P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.54 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cu(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cu(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one P(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Cu(2) atom.