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Title: Materials Data on BaCa2WN4 by Materials Project

Abstract

BaCa2WN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.98 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) W–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Ca2+, and one W6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to two equivalent Ba2+, three Ca2+, and one W6+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Ca2+, and one W6+ atom. In the fourth N3- site, N3-more » is bonded to two equivalent Ba2+, three Ca2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing NBa2Ca3W octahedra. The corner-sharing octahedral tilt angles are 63°.« less

Authors:
Publication Date:
Other Number(s):
mp-1214597
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; BaCa2WN4; Ba-Ca-N-W
OSTI Identifier:
1740484
DOI:
https://doi.org/10.17188/1740484

Citation Formats

The Materials Project. Materials Data on BaCa2WN4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740484.
The Materials Project. Materials Data on BaCa2WN4 by Materials Project. United States. doi:https://doi.org/10.17188/1740484
The Materials Project. 2020. "Materials Data on BaCa2WN4 by Materials Project". United States. doi:https://doi.org/10.17188/1740484. https://www.osti.gov/servlets/purl/1740484. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740484,
title = {Materials Data on BaCa2WN4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa2WN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.74–3.43 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.35–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.98 Å. W6+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) W–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Ca2+, and one W6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to two equivalent Ba2+, three Ca2+, and one W6+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Ca2+, and one W6+ atom. In the fourth N3- site, N3- is bonded to two equivalent Ba2+, three Ca2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing NBa2Ca3W octahedra. The corner-sharing octahedral tilt angles are 63°.},
doi = {10.17188/1740484},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}