Materials Data on HgH9C3SI3 by Materials Project

Abstract

HgI3C3H9S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3H9S clusters and two HgI3 clusters. In each C3H9S cluster, there are three inequivalent C2- sites. In the first C2- site, 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 1.79 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the third C2- site, 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 1.79 Å. There are nine 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. S2- is bonded in a trigonal non-coplanar geometry to three C2- atoms. In each HgI3 cluster, Hg2+ is bonded in a 3-coordinate geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.76–3.68 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom.