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Title: Materials Data on Ba2TaN3 by Materials Project

Abstract

Ba2TaN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.34 Å. Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.93–1.99 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ta5+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-17400
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; Ba2TaN3; Ba-N-Ta
OSTI Identifier:
1192489
DOI:
https://doi.org/10.17188/1192489

Citation Formats

The Materials Project. Materials Data on Ba2TaN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192489.
The Materials Project. Materials Data on Ba2TaN3 by Materials Project. United States. doi:https://doi.org/10.17188/1192489
The Materials Project. 2020. "Materials Data on Ba2TaN3 by Materials Project". United States. doi:https://doi.org/10.17188/1192489. https://www.osti.gov/servlets/purl/1192489. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1192489,
title = {Materials Data on Ba2TaN3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2TaN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.79–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.34 Å. Ta5+ is bonded to four N3- atoms to form corner-sharing TaN4 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.93–1.99 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Ta5+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1192489},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}