Materials Data on H8C3S2 by Materials Project

Abstract

C3H8S2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four bis(methylthio)methane molecules. there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the second C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the third C+1.33- site, C+1.33- is bonded in a distorted water-like geometry to two H1+ and two S2- atoms. Both C–H bond lengths are 1.10 Å. There is one shorter (1.81 Å) and one longer (1.82 Å) C–S bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C+1.33- atoms. In the second S2- site, S2- is bonded in a water-like geometry to two C+1.33- atoms.