Materials Data on P3N4Cl5 by Materials Project

Abstract

P3N4Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P3N4Cl5 clusters. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+2.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.02 Å. In the second P5+ site, P5+ is bonded to two N+2.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to three N+2.50- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.69 Å. The P–Cl bond length is 2.02 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+2.50- site, N+2.50- is bonded in a single-bond geometry to one P5+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.