Materials Data on CS3N5Cl by Materials Project

Abstract

CN5S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN5S3Cl clusters. C4+ is bonded in a distorted trigonal planar geometry to two N+0.60+ and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.33 Å) C–N bond length. The C–Cl bond length is 1.75 Å. There are five inequivalent N+0.60+ sites. In the first 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 (1.75 Å) N–S bond length. In the second N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the third N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.64 Å. In the fourth 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 (1.75 Å) N–S bond length. In the fifth N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.60+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. Cl1- is bonded in a single-bond geometry to one C4+ atom.