Materials Data on Hg6BiAs4Cl7 by Materials Project

Abstract

Hg6As4BiCl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hg2+ is bonded in a 7-coordinate geometry to two As2- and five Cl1- atoms. Both Hg–As bond lengths are 2.58 Å. There are a spread of Hg–Cl bond distances ranging from 3.18–3.50 Å. Bi3+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Bi–Cl bond lengths are 2.73 Å. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded to three equivalent Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.50 Å. In the second As2- site, As2- is bonded to three equivalent Hg2+ and one As2- atom to form corner-sharing AsHg3As tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Hg2+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Hg2+ atoms.