Materials Data on PNF2 by Materials Project

Abstract

PNF2 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PNF2 clusters. P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.58 Å. There is one shorter (1.55 Å) and one longer (1.56 Å) P–F bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 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. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. The F–P bond length is 1.56 Å. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. The F–P bond length is 1.56 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.