Materials Data on S5N2O2F by Materials Project

Abstract

N2S3S2O2F crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight N2S3 clusters and eight S2O2F clusters. In each N2S3 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+0.20- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S+0.20- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are three inequivalent S+0.20- sites. In the first S+0.20- site, S+0.20- is bonded in a water-like geometry to two N3+ atoms. In the second S+0.20- site, S+0.20- is bonded in a distorted single-bond geometry to one N3+ atom. In the third S+0.20- site, S+0.20- is bonded in a 1-coordinate geometry to one N3+ atom. In each S2O2F cluster, there are two inequivalent S+0.20- sites. In the first S+0.20- site, S+0.20- is bonded in a distorted trigonal non-coplanar geometry to one S+0.20-, two O2-, and one F1- atom. The S–S bond length is 1.93 Å. Both S–O bond lengths are 1.45 Å. The S–F bond length is 1.76 Å. In the second S+0.20- site, S+0.20- is bonded in a distorted single-bond geometry to one S+0.20- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.20- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+0.20- atom. F1- is bonded in a distorted single-bond geometry to one S+0.20- atom.