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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(ICl2)3 by Materials Project

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.

36 MATERIALS SCIENCE↗