Materials Data on InHg6As4Cl7 by Materials Project

Abstract

Hg6InAs4Cl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 7-coordinate geometry to two As+1.50- and five Cl1- atoms. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.18–3.49 Å. In1+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All In–Cl bond lengths are 2.56 Å. There are two inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded to three equivalent Hg2+ and one As+1.50- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.48 Å. In the second As+1.50- site, As+1.50- is bonded to three equivalent Hg2+ and one As+1.50- atom to form corner-sharing AsHg3As tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Hg2+ and one In1+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.