Materials Data on Cs2Sn2Hg3S8 by Materials Project

Abstract

Cs2Hg3Sn2S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.67–4.14 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted HgS4 trigonal pyramids that share corners with two equivalent SnS4 tetrahedra, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one HgS4 trigonal pyramid. There are a spread of Hg–S bond distances ranging from 2.48–3.23 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent S2- atoms. Both Hg–S bond lengths are 2.39 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent HgS4 trigonal pyramids and an edgeedge with one HgS4 trigonal pyramid. There are a spread of Sn–S bond distances ranging from 2.41–2.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Hg2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three equivalent Cs1+, one Hg2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Hg2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Hg2+, and one Sn4+ atom.