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

Abstract

LiAl(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules and one LiAl(NH)4 sheet oriented in the (1, 0, 0) direction. In the LiAl(NH)4 sheet, Li1+ is bonded in a distorted tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.12 Å. Al3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Al–N bond distances ranging from 1.86–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, one Al3+, and two H1+ atoms to form distorted corner-sharing NLiAlH2 tetrahedra. 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 3-coordinate geometry to one Li1+, one Al3+, and one N3- atom. The N–N bond length is 1.28 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one N3- atom. In the fourth N3- site, N3- is bonded to one Li1+, one Al3+, and two H1+ atoms to form distorted corner-sharing NLiAlH2 tetrahedra. Both N–H bond lengths aremore » 1.02 Å. There are four 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-695962
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; LiAl(H2N)4; Al-H-Li-N
OSTI Identifier:
1284923
DOI:
10.17188/1284923

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiAl(H2N)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284923.
Persson, Kristin, & Project, Materials. Materials Data on LiAl(H2N)4 by Materials Project. United States. doi:10.17188/1284923.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiAl(H2N)4 by Materials Project". United States. doi:10.17188/1284923. https://www.osti.gov/servlets/purl/1284923. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1284923,
title = {Materials Data on LiAl(H2N)4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiAl(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules and one LiAl(NH)4 sheet oriented in the (1, 0, 0) direction. In the LiAl(NH)4 sheet, Li1+ is bonded in a distorted tetrahedral geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.12 Å. Al3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Al–N bond distances ranging from 1.86–1.89 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, one Al3+, and two H1+ atoms to form distorted corner-sharing NLiAlH2 tetrahedra. 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 3-coordinate geometry to one Li1+, one Al3+, and one N3- atom. The N–N bond length is 1.28 Å. In the third N3- site, N3- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one N3- atom. In the fourth N3- site, N3- is bonded to one Li1+, one Al3+, and two H1+ atoms to form distorted corner-sharing NLiAlH2 tetrahedra. Both N–H bond lengths are 1.02 Å. There are four 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.},
doi = {10.17188/1284923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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