Materials Data on VPNO6 by Materials Project

Abstract

VOPO4NO crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of eight nitroxyl molecules and four VOPO4 ribbons oriented in the (1, 0, 0) direction. In each VOPO4 ribbon, V4+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–2.03 Å. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.52 Å) P–O bond length. There are five 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 distorted bent 120 degrees geometry to two equivalent V4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom.