Materials Data on H5C2S2N3 by Materials Project

Abstract

S2C2N3H5 is beta Plutonium-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two aminothiol molecules, two hydrogen molecules, two isothiocyanatocyanamide molecules, two methanimine molecules, and two CNH4S2 clusters. In each CNH4S2 cluster, C4+ is bonded in a distorted single-bond geometry to one H1+ and two S2- atoms. The C–H bond length is 1.09 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) C–S bond length. N3- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.55 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one C4+ and one N3- atom.