Materials Data on AlHg2SbCl4 by Materials Project

Abstract

Hg2AlSbCl4 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 to two Sb3- and three Cl1- atoms to form distorted HgSb2Cl3 square pyramids that share a cornercorner with one HgSb2Cl4 octahedra, corners with two equivalent HgSb2Cl3 square pyramids, corners with three AlCl4 tetrahedra, and a faceface with one HgSb2Cl4 octahedra. The corner-sharing octahedral tilt angles are 61°. 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 3.37–3.46 Å. In the second Hg2+ site, Hg2+ is bonded to two Sb3- and four Cl1- atoms to form distorted HgSb2Cl4 octahedra that share corners with two HgSb2Cl3 square pyramids, corners with four AlCl4 tetrahedra, and faces with two HgSb2Cl3 square pyramids. Both Hg–Sb bond lengths are 2.77 Å. There are a spread of Hg–Cl bond distances ranging from 3.24–3.50 Å. In the third 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 two equivalent HgSb2Cl3 square pyramids, corners with three AlCl4 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 3.23–3.48 Å. In the fourth 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 3.22–3.57 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two equivalent HgSb2Cl4 octahedra and corners with three HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 35–63°. There are a spread of Al–Cl bond distances ranging from 2.14–2.17 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with two equivalent HgSb2Cl4 octahedra and corners with three HgSb2Cl3 square pyramids. The corner-sharing octahedra tilt angles range from 23–76°. There are a spread of Al–Cl bond distances ranging from 2.15–2.17 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 Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to two Hg2+ and one Al3+ atom.