Materials Data on FeS3N2Cl5 by Materials Project

Abstract

FeCl4N2S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrachloroiron molecules and four N2S3Cl clusters. In each N2S3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.12 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one N4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom.