Materials Data on Cs2HgC2SI4O by Materials Project

Abstract

Cs2HgC2SOI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to one O2- and five I1- atoms. The Cs–O bond length is 3.00 Å. There are a spread of Cs–I bond distances ranging from 3.90–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one S2- and six I1- atoms. The Cs–S bond length is 4.08 Å. There are a spread of Cs–I bond distances ranging from 3.86–4.49 Å. Hg2+ is bonded in a trigonal pyramidal geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.79–3.16 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one S2- atom. The C–C bond length is 1.28 Å. The C–S bond length is 1.63 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a distorted single-bond geometry to one Cs1+, one C2+, one O2-, and one I1- atom. The S–O bond length is 1.48 Å. The S–I bond length is 3.40 Å. O2- is bonded in a 1-coordinate geometry to one Cs1+ and one S2- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+, one Hg2+, and one S2- atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to three Cs1+ and one Hg2+ atom.