Materials Data on PBr2N by Materials Project

Abstract

PNBr2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PNBr2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. In the second P5+ site, P5+ is bonded to two N3- and two Br1- atoms to form corner-sharing PBr2N2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.20 Å) and one longer (2.21 Å) P–Br bond lengths. 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 P5+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one P5+ atom.