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Title: Materials Data on TiVCN by Materials Project

Abstract

TiVCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent VC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ti–C bond lengths are 2.12 Å. All Ti–N bond lengths are 2.14 Å. V3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form VC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All V–C bond lengths are 2.07 Å. All V–N bond lengths are 2.12 Å. C4- is bonded to three equivalent Ti4+ and three equivalent V3+ atoms to form CTi3V3 octahedra that share corners with six equivalent NTi3V3 octahedra, edges with six equivalent CTi3V3 octahedra, and edges with six equivalent NTi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. N3- is bonded to three equivalent Ti4+ and three equivalent V3+ atoms to form NTi3V3 octahedra that share corners withmore » six equivalent CTi3V3 octahedra, edges with six equivalent CTi3V3 octahedra, and edges with six equivalent NTi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.« less

Authors:
Publication Date:
Other Number(s):
mp-1216717
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; TiVCN; C-N-Ti-V
OSTI Identifier:
1740575
DOI:
https://doi.org/10.17188/1740575

Citation Formats

The Materials Project. Materials Data on TiVCN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740575.
The Materials Project. Materials Data on TiVCN by Materials Project. United States. doi:https://doi.org/10.17188/1740575
The Materials Project. 2020. "Materials Data on TiVCN by Materials Project". United States. doi:https://doi.org/10.17188/1740575. https://www.osti.gov/servlets/purl/1740575. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1740575,
title = {Materials Data on TiVCN by Materials Project},
author = {The Materials Project},
abstractNote = {TiVCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ti4+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TiC3N3 octahedra that share corners with six equivalent VC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ti–C bond lengths are 2.12 Å. All Ti–N bond lengths are 2.14 Å. V3+ is bonded to three equivalent C4- and three equivalent N3- atoms to form VC3N3 octahedra that share corners with six equivalent TiC3N3 octahedra, edges with six equivalent TiC3N3 octahedra, and edges with six equivalent VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All V–C bond lengths are 2.07 Å. All V–N bond lengths are 2.12 Å. C4- is bonded to three equivalent Ti4+ and three equivalent V3+ atoms to form CTi3V3 octahedra that share corners with six equivalent NTi3V3 octahedra, edges with six equivalent CTi3V3 octahedra, and edges with six equivalent NTi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. N3- is bonded to three equivalent Ti4+ and three equivalent V3+ atoms to form NTi3V3 octahedra that share corners with six equivalent CTi3V3 octahedra, edges with six equivalent CTi3V3 octahedra, and edges with six equivalent NTi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.},
doi = {10.17188/1740575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}