Materials Data on Al(ICl2)3 by Materials Project

Abstract

Al(ICl3)2I crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and eight Al(ICl3)2 clusters. In each Al(ICl3)2 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.11–2.22 Å. There are two inequivalent I1+ sites. In the first I1+ site, I1+ is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.38 Å) and one longer (2.86 Å) I–Cl bond lengths. In the second I1+ site, I1+ is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.37 Å) and one longer (2.90 Å) I–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one I1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Al3+ and one I1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one I1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one I1+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.