Materials Data on HS3N by Materials Project

Abstract

NHS3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,2,3,5,6,7,4,8-hexathiadiazocane molecules. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted single-bond geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.70 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom.