Materials Data on TiHg6As4Cl7 by Materials Project

Abstract

TiHg6As4Cl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ti–Cl bond lengths are 2.39 Å. Hg2+ is bonded in a 7-coordinate geometry to two As+2.25- and five Cl1- atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.30–3.52 Å. There are two inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.52 Å. In the second As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form corner-sharing AsHg3As tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.