Materials Data on CuPO5 by Materials Project

Abstract

CuPO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two CuPO5 ribbons oriented in the (0, 1, 0) direction. Cu is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.75–1.99 Å. P is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) P–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Cu and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a single-bond geometry to one Cu atom.