Materials Data on CS3N4 by Materials Project

Abstract

CN4S3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN4S3 clusters. C4+ is bonded in a linear geometry to two N+0.50+ atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one C4+ atom. In the second N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. In the third N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the fourth N+0.50+ site, N+0.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.50+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one N+0.50+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two N+0.50+ atoms.