Materials Data on Hg4As2I3 by Materials Project

Abstract

Hg4As2I3 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent I1- atoms. The Hg–As bond length is 2.59 Å. All Hg–I bond lengths are 2.98 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two As+2.50- and four equivalent I1- atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.18–3.79 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 trigonal pyramids. In the second As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.47 Å. I1- is bonded in a 2-coordinate geometry to five Hg2+ atoms.