Materials Data on PNO by Materials Project

Abstract

PON1 is quartz (alpha)-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.59 Å. The P–O bond length is 1.66 Å. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.54 Å) and one longer (1.55 Å) P–N bond length. There is one shorter (1.62 Å) and one longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to one N3- and three O2- atoms to form corner-sharing PNO3 tetrahedra. The P–N bond length is 1.54 Å. There are a spread of P–O bond distances ranging from 1.57–1.59 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.