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Title: Materials Data on NaLi5N2 by Materials Project

Abstract

NaLi5N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Na–Li bond lengths are 2.29 Å. All Na–N bond lengths are 2.62 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Na1+, two equivalent Li1+, and four N3- atoms to form a mixture of distorted edge, face, and corner-sharing LiNa2Li2N4 tetrahedra. Both Li–Li bond lengths are 2.25 Å. There are two shorter (2.25 Å) and two longer (2.29 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and twelve Li1+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and ten Li1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-29929
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; NaLi5N2; Li-N-Na
OSTI Identifier:
1204350
DOI:
https://doi.org/10.17188/1204350

Citation Formats

The Materials Project. Materials Data on NaLi5N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204350.
The Materials Project. Materials Data on NaLi5N2 by Materials Project. United States. doi:https://doi.org/10.17188/1204350
The Materials Project. 2020. "Materials Data on NaLi5N2 by Materials Project". United States. doi:https://doi.org/10.17188/1204350. https://www.osti.gov/servlets/purl/1204350. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1204350,
title = {Materials Data on NaLi5N2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLi5N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Na–Li bond lengths are 2.29 Å. All Na–N bond lengths are 2.62 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Na1+, two equivalent Li1+, and four N3- atoms to form a mixture of distorted edge, face, and corner-sharing LiNa2Li2N4 tetrahedra. Both Li–Li bond lengths are 2.25 Å. There are two shorter (2.25 Å) and two longer (2.29 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and twelve Li1+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and ten Li1+ atoms.},
doi = {10.17188/1204350},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}