U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TaVCN by Materials Project
Abstract
V(Ta)N(C) is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ta5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent VC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Ta–C bond lengths are 2.18 Å. All Ta–N bond lengths are 2.21 Å. V2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form VC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. All V–C bond lengths are 2.05 Å. All V–N bond lengths are 2.24 Å. C4- is bonded to three equivalent Ta5+ and three equivalent V2+ atoms to form CTa3V3 octahedra that share corners with six equivalent NTa3V3 octahedra, edges with six equivalent CTa3V3 octahedra, and edges with six equivalent NTa3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. N3- is bonded to three equivalent Ta5+ and three equivalent V2+ atoms to form NTa3V3 octahedra that share corners withmore »
- Publication Date:
- Other Number(s):
- mp-1217824
- 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; C-N-Ta-V; crystal structure; TaVCN
- OSTI Identifier:
- 1711596
- DOI:
- https://doi.org/10.17188/1711596
Citation Formats
Materials Data on TaVCN by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711596.
Materials Data on TaVCN by Materials Project. United States. doi:https://doi.org/10.17188/1711596
2020.
"Materials Data on TaVCN by Materials Project". United States. doi:https://doi.org/10.17188/1711596. https://www.osti.gov/servlets/purl/1711596. Pub date:Fri May 01 20:00:00 EDT 2020
@article{osti_1711596,
title = {Materials Data on TaVCN by Materials Project},
abstractNote = {V(Ta)N(C) is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ta5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent VC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. All Ta–C bond lengths are 2.18 Å. All Ta–N bond lengths are 2.21 Å. V2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form VC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent TaC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. All V–C bond lengths are 2.05 Å. All V–N bond lengths are 2.24 Å. C4- is bonded to three equivalent Ta5+ and three equivalent V2+ atoms to form CTa3V3 octahedra that share corners with six equivalent NTa3V3 octahedra, edges with six equivalent CTa3V3 octahedra, and edges with six equivalent NTa3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. N3- is bonded to three equivalent Ta5+ and three equivalent V2+ atoms to form NTa3V3 octahedra that share corners with six equivalent CTa3V3 octahedra, edges with six equivalent CTa3V3 octahedra, and edges with six equivalent NTa3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.},
doi = {10.17188/1711596},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}