Materials Data on NaGa(H2N)4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1286208· OSTI ID:1286208

NaGa(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaGa(NH2)4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to three N3- and one H1+ atom. There are a spread of Na–N bond distances ranging from 2.37–2.42 Å. The Na–H bond length is 2.58 Å. Ga3+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Ga–N bond distances ranging from 1.93–1.96 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, one Ga3+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a 4-coordinate geometry to one Na1+, one Ga3+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted water-like geometry to one Na1+, one Ga3+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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: 1286208
• Report Number(s): mp-706544
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ga-H-N-Na
NaGa(H2N)4
crystal structure