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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaAl(H2N)4 by Materials Project

NaAl(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen hydrogen molecules and two NaAlN4 sheets oriented in the (0, 0, 1) direction. In each NaAlN4 sheet, Na1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–3.12 Å. Al3+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Al–N bond distances ranging from 2.06–2.71 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, and one N3- atom. The N–N bond length is 1.14 Å. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to one Na1+, one Al3+, and one N3- atom. The N–N bond length is 1.22 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one N3- atom. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAl(H2N)4 by Materials Project

NaAl(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules, four hydrogen molecules, and one NaAl(NH)3 framework. In the NaAl(NH)3 framework, Na1+ is bonded in a 3-coordinate geometry to two N3- and one H1+ atom. There are one shorter (2.35 Å) and one longer (2.41 Å) Na–N bond lengths. The Na–H bond length is 2.16 Å. Al3+ is bonded in a distorted T-shaped geometry to two equivalent N3- and one H1+ atom. There are one shorter (2.04 Å) and one longer (2.06 Å) Al–N bond lengths. The Al–H bond length is 1.69 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. The N–H bond length is 1.06 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Na1+, one N3-, and one H1+ atom. The N–N bond length is 1.23 Å. The N–H bond length is 1.81 Å. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one Na1+, one N3-, and one H1+ atom. The N–H bond length is 1.11 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two N3- atoms. 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 water-like geometry to one Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗