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Title: Materials Data on Ba2CaWN4 by Materials Project

Abstract

Ba2CaWN4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.91–3.22 Å. Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.82 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+, two equivalent Ca2+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom.

Publication Date:
Other Number(s):
mp-669377
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; Ba2CaWN4; Ba-Ca-N-W
OSTI Identifier:
1281601
DOI:
10.17188/1281601

Citation Formats

The Materials Project. Materials Data on Ba2CaWN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281601.
The Materials Project. Materials Data on Ba2CaWN4 by Materials Project. United States. doi:10.17188/1281601.
The Materials Project. 2020. "Materials Data on Ba2CaWN4 by Materials Project". United States. doi:10.17188/1281601. https://www.osti.gov/servlets/purl/1281601. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1281601,
title = {Materials Data on Ba2CaWN4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CaWN4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.70–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.91–3.22 Å. Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.82 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Ba2+, two equivalent Ca2+, and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+, one Ca2+, and one W6+ atom.},
doi = {10.17188/1281601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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