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Title: Materials Data on Tc4N3 by Materials Project

Abstract

Tc4N3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tc4N3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tc+2.25+ sites. In the first Tc+2.25+ site, Tc+2.25+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TcN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.17 Å) and three longer (2.20 Å) Tc–N bond lengths. In the second Tc+2.25+ site, Tc+2.25+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Tc–N bond lengths are 2.15 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Tc+2.25+ atoms to form a mixture of edge and corner-sharing NTc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N3- site, N3- is bonded to six equivalent Tc+2.25+ atoms to form a mixture of distorted edge and corner-sharing NTc6 octahedra. The corner-sharing octahedral tilt angles are 1°.

Authors:
Publication Date:
Other Number(s):
mp-1217441
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; Tc4N3; N-Tc
OSTI Identifier:
1749377
DOI:
https://doi.org/10.17188/1749377

Citation Formats

The Materials Project. Materials Data on Tc4N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749377.
The Materials Project. Materials Data on Tc4N3 by Materials Project. United States. doi:https://doi.org/10.17188/1749377
The Materials Project. 2020. "Materials Data on Tc4N3 by Materials Project". United States. doi:https://doi.org/10.17188/1749377. https://www.osti.gov/servlets/purl/1749377. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749377,
title = {Materials Data on Tc4N3 by Materials Project},
author = {The Materials Project},
abstractNote = {Tc4N3 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tc4N3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tc+2.25+ sites. In the first Tc+2.25+ site, Tc+2.25+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing TcN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.17 Å) and three longer (2.20 Å) Tc–N bond lengths. In the second Tc+2.25+ site, Tc+2.25+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Tc–N bond lengths are 2.15 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Tc+2.25+ atoms to form a mixture of edge and corner-sharing NTc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N3- site, N3- is bonded to six equivalent Tc+2.25+ atoms to form a mixture of distorted edge and corner-sharing NTc6 octahedra. The corner-sharing octahedral tilt angles are 1°.},
doi = {10.17188/1749377},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}