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Title: Materials Data on TiNbN2 by Materials Project

Abstract

TiNbN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with four equivalent TiN6 octahedra, and edges with eight equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.19 Å) Ti–N bond lengths. Nb2+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with four equivalent NbN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.19 Å) Nb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ti4+ and four equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi2Nb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ti4+ and two equivalent Nb2+ atoms to form NTi4Nb2 octahedra that share corners with six equivalent NTi4Nb2 octahedra and edges with twelve NTi2Nb4 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1216732
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; TiNbN2; N-Nb-Ti
OSTI Identifier:
1732010
DOI:
https://doi.org/10.17188/1732010

Citation Formats

The Materials Project. Materials Data on TiNbN2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732010.
The Materials Project. Materials Data on TiNbN2 by Materials Project. United States. doi:https://doi.org/10.17188/1732010
The Materials Project. 2020. "Materials Data on TiNbN2 by Materials Project". United States. doi:https://doi.org/10.17188/1732010. https://www.osti.gov/servlets/purl/1732010. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1732010,
title = {Materials Data on TiNbN2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiNbN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with four equivalent TiN6 octahedra, and edges with eight equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.19 Å) Ti–N bond lengths. Nb2+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with four equivalent NbN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.18 Å) and four longer (2.19 Å) Nb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ti4+ and four equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NTi2Nb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ti4+ and two equivalent Nb2+ atoms to form NTi4Nb2 octahedra that share corners with six equivalent NTi4Nb2 octahedra and edges with twelve NTi2Nb4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1732010},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}