Materials Data on Ga2Hg3Cl8 by Materials Project

Abstract

Hg3Ga2Cl8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded to two Hg1+ and four Cl1- atoms to form distorted HgHg2Cl4 octahedra that share corners with four GaCl4 tetrahedra and an edgeedge with one HgHg2Cl4 octahedra. There are one shorter (2.65 Å) and one longer (2.67 Å) Hg–Hg bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.58–3.68 Å. In the second Hg1+ site, Hg1+ is bonded in a distorted single-bond geometry to one Hg1+ and one Cl1- atom. The Hg–Cl bond length is 2.56 Å. In the third Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one Hg1+ and four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.60–3.55 Å. There are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one HgHg2Cl4 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ga–Cl bond distances ranging from 2.18–2.30 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with three equivalent HgHg2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are a spread of Ga–Cl bond distances ranging from 2.18–2.27 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Hg1+ and one Ga+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to three Hg1+ and one Ga+2.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg1+ and one Ga+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a water-like geometry to one Hg1+ and one Ga+2.50+ atom.