Materials Data on PS3N5F2 by Materials Project

Abstract

PN5S3F2 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of nine PN5S3F2 clusters. P5+ is bonded in a distorted water-like geometry to two equivalent N+0.60+ and two F1- atoms. Both P–N bond lengths are 1.59 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. There are three inequivalent N+0.60+ sites. In the first N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.62 Å. In the second N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.63 Å. In the third N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.74 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+0.60+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. There are two 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.