U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThTaN3 by Materials Project
Abstract
ThTaN3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.37–2.96 Å. Ta5+ is bonded to six N3- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. All Ta–N bond lengths are 2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two equivalent Ta5+ atoms.
- Publication Date:
- Other Number(s):
- mp-1187536
- 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; N-Ta-Th; ThTaN3; crystal structure
- OSTI Identifier:
- 1711542
- DOI:
- https://doi.org/10.17188/1711542
Citation Formats
Materials Data on ThTaN3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711542.
Materials Data on ThTaN3 by Materials Project. United States. doi:https://doi.org/10.17188/1711542
2020.
"Materials Data on ThTaN3 by Materials Project". United States. doi:https://doi.org/10.17188/1711542. https://www.osti.gov/servlets/purl/1711542. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1711542,
title = {Materials Data on ThTaN3 by Materials Project},
abstractNote = {ThTaN3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th4+ is bonded in a 5-coordinate geometry to seven N3- atoms. There are a spread of Th–N bond distances ranging from 2.37–2.96 Å. Ta5+ is bonded to six N3- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. All Ta–N bond lengths are 2.09 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Th4+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1711542},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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