Materials Data on Cs2Hg6S7 by Materials Project

Abstract

Cs2Hg6S7 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.71 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.40–3.53 Å. In the second Hg2+ site, Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.53–2.84 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four Hg2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and four equivalent Hg2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and four Hg2+ atoms.