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Title: Materials Data on NaGa(H2N)4 by Materials Project

Abstract

NaGaN3H5NHH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and two NaGaN3H5 ribbons oriented in the (0, 1, 0) direction. In each NaGaN3H5 ribbon, Na1+ is bonded in a linear geometry to two N3- atoms. There are one shorter (2.25 Å) and one longer (2.33 Å) Na–N bond lengths. Ga3+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.79–2.31 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Na1+, one Ga3+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ga3+, and one H1+ atom. The N–H bond length is 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Inmore » 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-740765
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaGa(H2N)4; Ga-H-N-Na
OSTI Identifier:
1287950
DOI:
10.17188/1287950

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on NaGa(H2N)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287950.
Persson, Kristin, & Project, Materials. Materials Data on NaGa(H2N)4 by Materials Project. United States. doi:10.17188/1287950.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on NaGa(H2N)4 by Materials Project". United States. doi:10.17188/1287950. https://www.osti.gov/servlets/purl/1287950. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1287950,
title = {Materials Data on NaGa(H2N)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NaGaN3H5NHH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; and two NaGaN3H5 ribbons oriented in the (0, 1, 0) direction. In each NaGaN3H5 ribbon, Na1+ is bonded in a linear geometry to two N3- atoms. There are one shorter (2.25 Å) and one longer (2.33 Å) Na–N bond lengths. Ga3+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.79–2.31 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Na1+, one Ga3+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ga3+, and one H1+ atom. The N–H bond length is 1.03 Å. There are five 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1287950},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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