Materials Data on Cs2Hg3Se4 by Materials Project

Abstract

Cs2Hg3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.05 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing HgSe4 tetrahedra. All Hg–Se bond lengths are 2.75 Å. In the second Hg2+ site, Hg2+ is bonded to four equivalent Se2- atoms to form a mixture of distorted edge and corner-sharing HgSe4 trigonal pyramids. There are two shorter (2.52 Å) and two longer (3.32 Å) Hg–Se bond lengths. Se2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and three Hg2+ atoms.