U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-17400
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-N-Ta; Ba2TaN3; crystal structure
- OSTI Identifier:
- 1192489
- DOI:
- https://doi.org/10.17188/1192489
Citation Formats
Materials Data on Ba2TaN3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192489.
Materials Data on Ba2TaN3 by Materials Project. United States. doi:https://doi.org/10.17188/1192489
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},
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}
}