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Title: Materials Data on Na5LiN2 by Materials Project

Abstract

Na5LiN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.56–2.61 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.57 Å) and one longer (2.63 Å) Na–N bond lengths. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.20 Å. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Li–N bond lengths. There are two inequivalent N3- sites. In themore » first N3- site, N3- is bonded to eight Na1+ atoms to form a mixture of distorted corner and edge-sharing NNa8 hexagonal bipyramids. In the second N3- site, N3- is bonded to six Na1+ and two equivalent Li1+ atoms to form distorted NNa6Li2 hexagonal bipyramids that share corners with two equivalent NNa6Li2 hexagonal bipyramids and edges with six NNa8 hexagonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-29930
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; Na5LiN2; Li-N-Na
OSTI Identifier:
1204351
DOI:
https://doi.org/10.17188/1204351

Citation Formats

The Materials Project. Materials Data on Na5LiN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204351.
The Materials Project. Materials Data on Na5LiN2 by Materials Project. United States. doi:https://doi.org/10.17188/1204351
The Materials Project. 2020. "Materials Data on Na5LiN2 by Materials Project". United States. doi:https://doi.org/10.17188/1204351. https://www.osti.gov/servlets/purl/1204351. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1204351,
title = {Materials Data on Na5LiN2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5LiN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.59 Å) and one longer (2.60 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.56–2.61 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.57 Å) and one longer (2.63 Å) Na–N bond lengths. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.20 Å. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to eight Na1+ atoms to form a mixture of distorted corner and edge-sharing NNa8 hexagonal bipyramids. In the second N3- site, N3- is bonded to six Na1+ and two equivalent Li1+ atoms to form distorted NNa6Li2 hexagonal bipyramids that share corners with two equivalent NNa6Li2 hexagonal bipyramids and edges with six NNa8 hexagonal bipyramids.},
doi = {10.17188/1204351},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}