Materials Data on FeS4N4Cl5 by Materials Project

Abstract

FeCl4N4S4Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two tetrachloroiron molecules and two N4S4Cl clusters. In each N4S4Cl cluster, there are four inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.59 Å) N–S bond length. In the second N+2.50+ site, N+2.50+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the third N+2.50+ site, N+2.50+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the fourth N+2.50+ site, N+2.50+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+2.50+ and one Cl1- atom. The S–Cl bond length is 2.20 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom.