Materials Data on S5N5Cl by Materials Project

Abstract

N5S5Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent N+2.20+ sites. In the first N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.58 Å) N–S bond length. In the second N+2.20+ site, N+2.20+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the third N+2.20+ site, N+2.20+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+2.20+ and two equivalent Cl1- atoms. There are one shorter (3.25 Å) and one longer (3.41 Å) S–Cl bond lengths. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+2.20+ and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.78 Å. In the third S2- site, S2- is bonded in a water-like geometry to two N+2.20+ and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.38 Å. Cl1- is bonded in a 10-coordinate geometry to ten S2- atoms.