Materials Data on PNO by Materials Project

Abstract

PON1 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.57 Å. Both P–O bond lengths are 1.61 Å. In the second P5+ site, P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.57 Å. Both P–O bond lengths are 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.