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Title: Materials Data on Ba2Li3TaN4 by Materials Project

Abstract

Li3Ba2TaN4 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 4-coordinate geometry to two equivalent Ba2+ and four N3- atoms. Both Li–Ba bond lengths are 2.98 Å. There are two shorter (2.24 Å) and two longer (2.40 Å) Li–N bond lengths. In the second 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 2.02–2.14 Å. 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 2.81–3.43 Å. Ta5+ is bonded in a tetrahedral geometry to four N3- atoms. All Ta–N bond lengths are 1.97 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 Ta5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, four equivalent Ba2+, and one Ta5+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-573677
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; Ba2Li3TaN4; Ba-Li-N-Ta
OSTI Identifier:
1276516
DOI:
10.17188/1276516

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ba2Li3TaN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276516.
Persson, Kristin, & Project, Materials. Materials Data on Ba2Li3TaN4 by Materials Project. United States. doi:10.17188/1276516.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ba2Li3TaN4 by Materials Project". United States. doi:10.17188/1276516. https://www.osti.gov/servlets/purl/1276516. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1276516,
title = {Materials Data on Ba2Li3TaN4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3Ba2TaN4 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 4-coordinate geometry to two equivalent Ba2+ and four N3- atoms. Both Li–Ba bond lengths are 2.98 Å. There are two shorter (2.24 Å) and two longer (2.40 Å) Li–N bond lengths. In the second 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 2.02–2.14 Å. 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 2.81–3.43 Å. Ta5+ is bonded in a tetrahedral geometry to four N3- atoms. All Ta–N bond lengths are 1.97 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 Ta5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, four equivalent Ba2+, and one Ta5+ atom.},
doi = {10.17188/1276516},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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