Materials Data on Ag2Hg7(As2I3)2 by Materials Project

Abstract

Ag2Hg7(As2I3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ag1+ is bonded in a trigonal planar geometry to three equivalent I1- atoms. All Ag–I bond lengths are 2.75 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a linear geometry to two equivalent As+2.50- atoms. Both Hg–As bond lengths are 2.58 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 (2.59 Å) and one longer (2.61 Å) Hg–As bond lengths. There are a spread of Hg–I bond distances ranging from 3.29–3.82 Å. There are two inequivalent As+2.50- sites. In the first 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 2.46 Å. In the second As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. I1- is bonded in a 1-coordinate geometry to one Ag1+ and four equivalent Hg2+ atoms.