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Title: Materials Data on BaWN3 by Materials Project

Abstract

BaWN3 crystallizes in the monoclinic C2/m 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 2.67–3.35 Å. W6+ is bonded to five N+2.67- atoms to form a mixture of distorted edge and corner-sharing WN5 trigonal bipyramids. There are a spread of W–N bond distances ranging from 1.81–2.08 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 three equivalent Ba2+ and one W6+ atom. In the second N+2.67- site, N+2.67- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one W6+, and one N+2.67- atom. The N–N bond length is 1.32 Å. In the third N+2.67- site, N+2.67- is bonded to one Ba2+ and three equivalent W6+ atoms to form a mixture of distorted edge and corner-sharing NBaW3 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-989636
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; BaWN3; Ba-N-W
OSTI Identifier:
1316929
DOI:
https://doi.org/10.17188/1316929

Citation Formats

The Materials Project. Materials Data on BaWN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316929.
The Materials Project. Materials Data on BaWN3 by Materials Project. United States. doi:https://doi.org/10.17188/1316929
The Materials Project. 2020. "Materials Data on BaWN3 by Materials Project". United States. doi:https://doi.org/10.17188/1316929. https://www.osti.gov/servlets/purl/1316929. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1316929,
title = {Materials Data on BaWN3 by Materials Project},
author = {The Materials Project},
abstractNote = {BaWN3 crystallizes in the monoclinic C2/m 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 2.67–3.35 Å. W6+ is bonded to five N+2.67- atoms to form a mixture of distorted edge and corner-sharing WN5 trigonal bipyramids. There are a spread of W–N bond distances ranging from 1.81–2.08 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 three equivalent Ba2+ and one W6+ atom. In the second N+2.67- site, N+2.67- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one W6+, and one N+2.67- atom. The N–N bond length is 1.32 Å. In the third N+2.67- site, N+2.67- is bonded to one Ba2+ and three equivalent W6+ atoms to form a mixture of distorted edge and corner-sharing NBaW3 tetrahedra.},
doi = {10.17188/1316929},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}