Materials Data on CuPO4 by Materials Project

CuPO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.84 Å) and three longer (1.87 Å) Cu–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+ and one P5+ atom.