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Title: Materials Data on NaLi5N2 by Materials Project

Abstract

NaLi5N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (2.49 Å) and one longer (2.72 Å) Na–N bond lengths. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (1.98 Å) and one longer (2.43 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.03 Å) and two longer (2.16 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.06 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bondedmore » in a 8-coordinate geometry to one Na1+ and seven Li1+ atoms. In the second N3- site, N3- is bonded to two equivalent Na1+ and five Li1+ atoms to form a mixture of distorted corner and edge-sharing NNa2Li5 pentagonal bipyramids.« less

Publication Date:
Other Number(s):
mp-569525
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; NaLi5N2; Li-N-Na
OSTI Identifier:
1275141
DOI:
10.17188/1275141

Citation Formats

The Materials Project. Materials Data on NaLi5N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275141.
The Materials Project. Materials Data on NaLi5N2 by Materials Project. United States. doi:10.17188/1275141.
The Materials Project. 2020. "Materials Data on NaLi5N2 by Materials Project". United States. doi:10.17188/1275141. https://www.osti.gov/servlets/purl/1275141. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1275141,
title = {Materials Data on NaLi5N2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLi5N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (2.49 Å) and one longer (2.72 Å) Na–N bond lengths. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (1.98 Å) and one longer (2.43 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.03 Å) and two longer (2.16 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.06 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to one Na1+ and seven Li1+ atoms. In the second N3- site, N3- is bonded to two equivalent Na1+ and five Li1+ atoms to form a mixture of distorted corner and edge-sharing NNa2Li5 pentagonal bipyramids.},
doi = {10.17188/1275141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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