Materials Data on GaHg2SbCl4 by Materials Project

Abstract

Hg2GaSbCl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Sb3- and four Cl1- atoms. There are one shorter (2.75 Å) and one longer (2.76 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.36–3.59 Å. In the second Hg2+ site, Hg2+ is bonded to two Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share a cornercorner with one HgSb2Cl3 square pyramid, corners with four GaCl4 tetrahedra, and a faceface with one HgSb2Cl3 square pyramid. Both Hg–Sb bond lengths are 2.77 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.48 Å. In the third Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Sb3- and four Cl1- atoms. Both Hg–Sb bond lengths are 2.76 Å. There are a spread of Hg–Cl bond distances ranging from 3.19–3.55 Å. In the fourth Hg2+ site, Hg2+ is bonded to two Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share a cornercorner with one HgSb2Cl4 octahedra, corners with three GaCl4 tetrahedra, and a faceface with one HgSb2Cl4 octahedra. The corner-sharing octahedral tilt angles are 64°. There are one shorter (2.76 Å) and one longer (2.77 Å) Hg–Sb bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.23–3.46 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with two equivalent HgSb2Cl4 octahedra and corners with two equivalent HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share corners with two equivalent HgSb2Cl4 octahedra and a cornercorner with one HgSb2Cl3 square pyramid. The corner-sharing octahedra tilt angles range from 23–77°. There are a spread of Ga–Cl bond distances ranging from 2.19–2.22 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. In the second Sb3- site, Sb3- is bonded to four Hg2+ atoms to form corner-sharing SbHg4 tetrahedra. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to two Hg2+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Ga3+ atom.