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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AlNCl4 by Materials Project

(AlCl4)2N2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules and four AlCl4 clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are three shorter (2.15 Å) and one longer (2.16 Å) Al–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(NCl)3 by Materials Project

Al(N2Cl)2Al(NCl2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Al(N2Cl)2 ribbon oriented in the (1, 0, 0) direction and one Al(NCl2)2 ribbon oriented in the (1, 0, 0) direction. In the Al(N2Cl)2 ribbon, Al3+ is bonded in a distorted octahedral geometry to four N and two equivalent Cl1- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Al–N bond length. Both Al–Cl bond lengths are 2.75 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. In the second N site, N is bonded in a single-bond geometry to one Al3+ atom. Cl1- is bonded in a distorted water-like geometry to one Al3+ and one N atom. In the Al(NCl2)2 ribbon, Al3+ is bonded in a distorted octahedral geometry to two equivalent N and four Cl1- atoms. Both Al–N bond lengths are 1.93 Å. There are two shorter (2.20 Å) and two longer (2.75 Å) Al–Cl bond lengths. N is bonded in a 2-coordinate geometry to one Al3+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Al3+ and one N atom.

36 MATERIALS SCIENCE↗