Materials Data on Sr(AlCl4)2 by Materials Project

Abstract

Sr(AlCl4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of two Sr(AlCl4)2 frameworks. Sr2+ is bonded to eight Cl1- atoms to form distorted SrCl8 hexagonal bipyramids that share edges with four AlCl4 tetrahedra. There are a spread of Sr–Cl bond distances ranging from 3.08–3.13 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 edges with two equivalent SrCl8 hexagonal bipyramids. All Al–Cl bond lengths are 2.16 Å. In the second Al3+ site, Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share edges with two equivalent SrCl8 hexagonal bipyramids. All Al–Cl bond lengths are 2.16 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Al3+ atom.