Materials Data on PH3CS3 by Materials Project

Abstract

CPH3S3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CPH3S3 clusters. C2- 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. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.15 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one C2- and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent P5+ atoms.