Materials Data on AsPO4 by Materials Project

Abstract

AsPO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AsPO4 sheets oriented in the (0, 0, 1) direction. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) As–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one As3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom.