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Title: 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 » 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°.« less

Authors:
Publication Date:
Other Number(s):
mp-1217824
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; TaVCN; C-N-Ta-V
OSTI Identifier:
1711596
DOI:
https://doi.org/10.17188/1711596

Citation Formats

The Materials Project. Materials Data on TaVCN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711596.
The Materials Project. Materials Data on TaVCN by Materials Project. United States. doi:https://doi.org/10.17188/1711596
The Materials Project. 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:Sat May 02 00:00:00 EDT 2020
@article{osti_1711596,
title = {Materials Data on TaVCN by Materials Project},
author = {The 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}
}