Materials Data on AlICl6 by Materials Project
ICl2AlCl4 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ICl2AlCl4 ribbons oriented in the (1, 0, 0) direction. Al is bonded in a tetrahedral geometry to four Cl atoms. There are two shorter (2.12 Å) and two longer (2.22 Å) Al–Cl bond lengths. I is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of I–Cl bond distances ranging from 2.36–2.86 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one Al and one I atom. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom. In the third Cl site, Cl is bonded in a single-bond geometry to one I atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fifth Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Al and one I atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Al atom.