Materials Data on Hg4As2Br3 by Materials Project

Abstract

Hg4As2Br3 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 two As+2.50- and two equivalent Br1- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Hg–As bond lengths. There are one shorter (2.99 Å) and one longer (3.19 Å) Hg–Br bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to one As+2.50- and three equivalent Br1- atoms. The Hg–As bond length is 2.57 Å. All Hg–Br bond lengths are 2.84 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 2.44 Å. In the second As+2.50- site, As+2.50- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 trigonal pyramids. Br1- is bonded in a trigonal non-coplanar geometry to three Hg2+ atoms.