DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TiNbN2 by Materials Project

Abstract

TiNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–N bond lengths are 2.12 Å. Nb2+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nb–N bond lengths are 2.24 Å. N3- is bonded to three equivalent Ti4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-1216799
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TiNbN2; N-Nb-Ti
OSTI Identifier:
1680510
DOI:
https://doi.org/10.17188/1680510

Citation Formats

The Materials Project. Materials Data on TiNbN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680510.
The Materials Project. Materials Data on TiNbN2 by Materials Project. United States. doi:https://doi.org/10.17188/1680510
The Materials Project. 2020. "Materials Data on TiNbN2 by Materials Project". United States. doi:https://doi.org/10.17188/1680510. https://www.osti.gov/servlets/purl/1680510. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1680510,
title = {Materials Data on TiNbN2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ti–N bond lengths are 2.12 Å. Nb2+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with six equivalent TiN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Nb–N bond lengths are 2.24 Å. N3- is bonded to three equivalent Ti4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1680510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}