Materials Data on HS7N by Materials Project

Abstract

NHS7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four heptathiazocane molecules. N5+ is bonded in a distorted trigonal planar geometry to one H1+ and two equivalent S+0.86- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. H1+ is bonded in a single-bond geometry to one N5+ atom. There are four inequivalent S+0.86- sites. In the first S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms. There are one shorter (2.06 Å) and one longer (2.11 Å) S–S bond lengths. In the second S+0.86- site, S+0.86- is bonded in a water-like geometry to two S+0.86- atoms. The S–S bond length is 2.06 Å. In the third S+0.86- site, S+0.86- is bonded in a bent 120 degrees geometry to two equivalent S+0.86- atoms. In the fourth S+0.86- site, S+0.86- is bonded in a distorted single-bond geometry to one N5+ and one S+0.86- atom.