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Title: Materials Data on Ba2Li3NbN4 by Materials Project

Abstract

Li3Ba2NbN4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Ba2+ and three N3- atoms. There are one shorter (2.94 Å) and one longer (3.07 Å) Li–Ba bond lengths. There are a spread of Li–N bond distances ranging from 2.02–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Ba2+ and four N3- atoms. Both Li–Ba bond lengths are 2.99 Å. There are two shorter (2.24 Å) and two longer (2.39 Å) Li–N bond lengths. Ba2+ is bonded in a 5-coordinate geometry to three Li1+ and eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.41 Å. Nb5+ is bonded in a tetrahedral geometry to four N3- atoms. All Nb–N bond lengths are 1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Li1+, four equivalent Ba2+, and one Nb5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, four equivalent Ba2+, and one Nb5+ atom.

Publication Date:
Other Number(s):
mp-567658
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; Ba2Li3NbN4; Ba-Li-N-Nb
OSTI Identifier:
1273979
DOI:
https://doi.org/10.17188/1273979

Citation Formats

The Materials Project. Materials Data on Ba2Li3NbN4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1273979.
The Materials Project. Materials Data on Ba2Li3NbN4 by Materials Project. United States. doi:https://doi.org/10.17188/1273979
The Materials Project. 2017. "Materials Data on Ba2Li3NbN4 by Materials Project". United States. doi:https://doi.org/10.17188/1273979. https://www.osti.gov/servlets/purl/1273979. Pub date:Sat May 20 00:00:00 EDT 2017
@article{osti_1273979,
title = {Materials Data on Ba2Li3NbN4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Ba2NbN4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Ba2+ and three N3- atoms. There are one shorter (2.94 Å) and one longer (3.07 Å) Li–Ba bond lengths. There are a spread of Li–N bond distances ranging from 2.02–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Ba2+ and four N3- atoms. Both Li–Ba bond lengths are 2.99 Å. There are two shorter (2.24 Å) and two longer (2.39 Å) Li–N bond lengths. Ba2+ is bonded in a 5-coordinate geometry to three Li1+ and eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.41 Å. Nb5+ is bonded in a tetrahedral geometry to four N3- atoms. All Nb–N bond lengths are 1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Li1+, four equivalent Ba2+, and one Nb5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, four equivalent Ba2+, and one Nb5+ atom.},
doi = {10.17188/1273979},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}