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DOE OSTI · 1291399

Materials Data on AlH3NCl3 by Materials Project

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Abstract

AlNH3Cl3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AlNH3Cl3 clusters. Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 1.96 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. N3- is bonded in a distorted tetrahedral geometry to one Al3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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.

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36 MATERIALS SCIENCEAl-Cl-H-NAlH3NCl3crystal structure

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2020-07-15. Materials Data on AlH3NCl3 by Materials Project. https://doi.org/10.17188/1291399

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