Materials Data on ThTaN3 by Materials Project
Abstract
ThTaN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Th–N bond distances ranging from 2.39–2.62 Å. Ta5+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.07 Å) and four longer (2.16 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Th4+ and two equivalent Ta5+ atoms to form distorted corner-sharing NTh2Ta2 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1079374
- 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; ThTaN3; N-Ta-Th
- OSTI Identifier:
- 1742402
- DOI:
- https://doi.org/10.17188/1742402
Citation Formats
The Materials Project. Materials Data on ThTaN3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1742402.
The Materials Project. Materials Data on ThTaN3 by Materials Project. United States. doi:https://doi.org/10.17188/1742402
The Materials Project. 2020.
"Materials Data on ThTaN3 by Materials Project". United States. doi:https://doi.org/10.17188/1742402. https://www.osti.gov/servlets/purl/1742402. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1742402,
title = {Materials Data on ThTaN3 by Materials Project},
author = {The Materials Project},
abstractNote = {ThTaN3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Th–N bond distances ranging from 2.39–2.62 Å. Ta5+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.07 Å) and four longer (2.16 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Th4+ and two equivalent Ta5+ atoms to form distorted corner-sharing NTh2Ta2 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Th4+ and two equivalent Ta5+ atoms.},
doi = {10.17188/1742402},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}