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

Title: Materials Data on Ti4C3N by Materials Project

Abstract

Ti4C3N is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.15 Å) and three longer (2.18 Å) Ti–C bond lengths. In the second Ti+3.75+ site, Ti+3.75+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–C bond lengths are 2.13 Å. All Ti–N bond lengths are 2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti+3.75+ atoms to form CTi6 octahedra that share corners with three equivalent CTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent NTi6 octahedra, and edges with nine CTi6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second C4- site, C4- is bonded to six equivalent Ti+3.75+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles aremore » 1°. N3- is bonded to six equivalent Ti+3.75+ atoms to form NTi6 octahedra that share corners with six equivalent CTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 2°.« less

Publication Date:
Other Number(s):
mp-1217103
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; Ti4C3N; C-N-Ti
OSTI Identifier:
1749296
DOI:
https://doi.org/10.17188/1749296

Citation Formats

The Materials Project. Materials Data on Ti4C3N by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749296.
The Materials Project. Materials Data on Ti4C3N by Materials Project. United States. doi:https://doi.org/10.17188/1749296
The Materials Project. 2020. "Materials Data on Ti4C3N by Materials Project". United States. doi:https://doi.org/10.17188/1749296. https://www.osti.gov/servlets/purl/1749296. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749296,
title = {Materials Data on Ti4C3N by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4C3N is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.15 Å) and three longer (2.18 Å) Ti–C bond lengths. In the second Ti+3.75+ site, Ti+3.75+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing TiC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ti–C bond lengths are 2.13 Å. All Ti–N bond lengths are 2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti+3.75+ atoms to form CTi6 octahedra that share corners with three equivalent CTi6 octahedra, corners with three equivalent NTi6 octahedra, edges with three equivalent NTi6 octahedra, and edges with nine CTi6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second C4- site, C4- is bonded to six equivalent Ti+3.75+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 1°. N3- is bonded to six equivalent Ti+3.75+ atoms to form NTi6 octahedra that share corners with six equivalent CTi6 octahedra, edges with six equivalent CTi6 octahedra, and edges with six equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1749296},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}