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Title: Materials Data on BaWN3 by Materials Project

Abstract

BaWN3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.15 Å. W6+ is bonded to four N+2.67- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.95 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent W6+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one W6+, and one N+2.67- atom. The N–N bond length is 1.35 Å. In the third N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one W6+ atom.

Publication Date:
Other Number(s):
mp-989622
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; BaWN3; Ba-N-W
OSTI Identifier:
1316915
DOI:
https://doi.org/10.17188/1316915

Citation Formats

The Materials Project. Materials Data on BaWN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316915.
The Materials Project. Materials Data on BaWN3 by Materials Project. United States. doi:https://doi.org/10.17188/1316915
The Materials Project. 2020. "Materials Data on BaWN3 by Materials Project". United States. doi:https://doi.org/10.17188/1316915. https://www.osti.gov/servlets/purl/1316915. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1316915,
title = {Materials Data on BaWN3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaWN3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.15 Å. W6+ is bonded to four N+2.67- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.95 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent W6+ atoms. In the second N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one W6+, and one N+2.67- atom. The N–N bond length is 1.35 Å. In the third N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one W6+ atom.},
doi = {10.17188/1316915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}