Materials Data on S4N5Cl by Materials Project

Abstract

N5S4Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight N5S4Cl clusters. there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.65 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.72 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.72 Å) N–S bond length. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.65 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+1.80+ and one Cl1- atom. The S–Cl bond length is 2.28 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom.