Materials Data on Ga4Hg11(AsBr4)4 by Materials Project

Abstract

Hg11Ga2(AsBr2)4(GaBr4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four GaBr4 clusters and one Hg11Ga2(AsBr2)4 framework. In each GaBr4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.32 Å) and three longer (2.38 Å) Ga–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the Hg11Ga2(AsBr2)4 framework, there are five inequivalent Hg+1.45+ sites. In the first Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to one Hg+1.45+ and one As3- atom. The Hg–Hg bond length is 2.68 Å. The Hg–As bond length is 2.65 Å. In the second Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to two As3- atoms. There are one shorter (2.55 Å) and one longer (2.56 Å) Hg–As bond lengths. In the third Hg+1.45+ site, Hg+1.45+ is bonded in a distorted rectangular see-saw-like geometry to one Hg+1.45+, one As3-, and two equivalent Br1- atoms. The Hg–Hg bond length is 2.67 Å. The Hg–As bond length is 2.63 Å. Both Hg–Br bond lengths are 3.64 Å. In the fourth Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to two As3- atoms. Both Hg–As bond lengths are 2.55 Å. In the fifth Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to two equivalent Hg+1.45+ atoms. Ga3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are one shorter (2.35 Å) and three longer (2.37 Å) Ga–Br bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg+1.45+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg+1.45+ atoms to form corner-sharing AsHg4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Hg+1.45+ and one Ga3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Ga3+ atom.