Materials Data on NaAl(H2N)4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1286218· OSTI ID:1286218

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1286218
• Report Number(s): mp-706590
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-H-N-Na
NaAl(H2N)4
crystal structure