Materials Data on VPN2O5 by Materials Project

Abstract

VOPO4N2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four ammonia molecules and one VOPO4 ribbon oriented in the (0, 1, 0) direction. In the VOPO4 ribbon, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.60–1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.