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DOE OSTI2020

Materials Data on Al(NF2)3 by Materials Project

AlNF6N2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonia molecules and one AlNF6 framework. In the AlNF6 framework, Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.86 Å. N1+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.92 Å. F1- is bonded in a linear geometry to one Al3+ and one N1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlH12(NF2)3 by Materials Project

(NH4)3AlF6 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of twelve ammonium molecules and four AlF6 clusters. In each AlF6 cluster, Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.82–1.84 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗