Materials Data on CuPO3 by Materials Project

Abstract

CuPO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cu1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu1+ and one P5+ atom.