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Title: Materials Data on Li2HN by Materials Project

Abstract

Li2NH crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form edge-sharing LiN4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.23 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent H1+ atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Li–H bond length. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.06 Å. Both Li–H bond lengths are 1.90 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.06 Å. Both Li–H bond lengths are 1.92 Å. N3- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a distorted single-bond geometry to four Li1+ and one N3- atom.

Authors:
Publication Date:
Other Number(s):
mp-1190219
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2HN; H-Li-N
OSTI Identifier:
1733186
DOI:
https://doi.org/10.17188/1733186

Citation Formats

The Materials Project. Materials Data on Li2HN by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1733186.
The Materials Project. Materials Data on Li2HN by Materials Project. United States. doi:https://doi.org/10.17188/1733186
The Materials Project. 2019. "Materials Data on Li2HN by Materials Project". United States. doi:https://doi.org/10.17188/1733186. https://www.osti.gov/servlets/purl/1733186. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1733186,
title = {Materials Data on Li2HN by Materials Project},
author = {The Materials Project},
abstractNote = {Li2NH crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form edge-sharing LiN4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.23 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent H1+ atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Li–H bond length. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.06 Å. Both Li–H bond lengths are 1.90 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent H1+ atoms. Both Li–N bond lengths are 2.06 Å. Both Li–H bond lengths are 1.92 Å. N3- is bonded in a distorted single-bond geometry to four Li1+ and one H1+ atom. The N–H bond length is 1.04 Å. H1+ is bonded in a distorted single-bond geometry to four Li1+ and one N3- atom.},
doi = {10.17188/1733186},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}