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Title: Materials Data on Ti3N4 by Materials Project

Abstract

Ti3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.94 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ti4+ atoms.

Publication Date:
Other Number(s):
mp-1080190
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; Ti3N4; N-Ti
OSTI Identifier:
1751452
DOI:
https://doi.org/10.17188/1751452

Citation Formats

The Materials Project. Materials Data on Ti3N4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751452.
The Materials Project. Materials Data on Ti3N4 by Materials Project. United States. doi:https://doi.org/10.17188/1751452
The Materials Project. 2020. "Materials Data on Ti3N4 by Materials Project". United States. doi:https://doi.org/10.17188/1751452. https://www.osti.gov/servlets/purl/1751452. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751452,
title = {Materials Data on Ti3N4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3N4 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.94 Å. In the second Ti4+ site, Ti4+ is bonded to four N3- atoms to form corner-sharing TiN4 tetrahedra. There are a spread of Ti–N bond distances ranging from 1.91–1.95 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ti4+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three equivalent Ti4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ti4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ti4+ atoms.},
doi = {10.17188/1751452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}