Materials Data on Hg3Bi2(SCl4)2 by Materials Project

Abstract

Hg3Bi2(SCl4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form edge-sharing HgS2Cl4 octahedra. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.06 Å) and two longer (3.17 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form distorted edge-sharing HgS2Cl4 octahedra. Both Hg–S bond lengths are 2.43 Å. All Hg–Cl bond lengths are 3.32 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.63–3.23 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Hg2+ and two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Bi3+ atom.