Materials Data on Ga4Hg11(PCl4)4 by Materials Project

Abstract

Hg11P4(GaCl4)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of eight GaCl4 clusters and one Hg11P4 framework. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.17 Å) and three longer (2.22 Å) Ga–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the Hg11P4 framework, there are five inequivalent Hg+1.45+ sites. In the first Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to one Hg+1.45+ and one P3- atom. The Hg–Hg bond length is 2.67 Å. The Hg–P bond length is 2.52 Å. In the second Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to one Hg+1.45+ and one P3- atom. The Hg–Hg bond length is 2.67 Å. The Hg–P bond length is 2.54 Å. In the third Hg+1.45+ site, Hg+1.45+ is bonded in a linear geometry to two equivalent Hg+1.45+ atoms. In the fourth Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to two P3- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–P bond lengths. In the fifth Hg+1.45+ site, Hg+1.45+ is bonded in a distorted linear geometry to two P3- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to four Hg+1.45+ atoms to form corner-sharing PHg4 tetrahedra. In the second P3- site, P3- is bonded to four Hg+1.45+ atoms to form corner-sharing PHg4 tetrahedra.