Materials Data on S4N5Cl by Materials Project

Abstract

N5S4Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four N5S4Cl ribbons oriented in the (0, 1, 0) direction. there are three 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 (1.57 Å) and one longer (1.69 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 (1.69 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 (1.63 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 trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N+1.80+ and one Cl1- atom. The S–Cl bond length is 2.81 Å. Cl1- is bonded in a 2-coordinate geometry to two equivalent S2- atoms.