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Title: Materials Data on Ta2CN by Materials Project

Abstract

Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to two equivalent C4- and four equivalent N3- atoms to form a mixture of corner and edge-sharing TaC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–C bond lengths are 2.23 Å. All Ta–N bond lengths are 2.23 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to four equivalent C4- and two equivalent N3- atoms to form TaC4N2 octahedra that share corners with six equivalent TaC4N2 octahedra and edges with twelve TaC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. Both Ta–N bond lengths are 2.23 Å. C4- is bonded to six Ta+3.50+ atoms to form CTa6 octahedra that share corners with six equivalent CTa6 octahedra, edges with four equivalent CTa6 octahedra, and edges with eight equivalent NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to six Ta+3.50+ atoms to form NTa6 octahedra that share corners with six equivalent NTa6 octahedra, edges with four equivalent NTa6 octahedra, and edges with eight equivalent CTa6 octahedra. The corner-sharing octahedralmore » tilt angles are 0°.« less

Publication Date:
Other Number(s):
mp-1217764
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; Ta2CN; C-N-Ta
OSTI Identifier:
1747033
DOI:
https://doi.org/10.17188/1747033

Citation Formats

The Materials Project. Materials Data on Ta2CN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747033.
The Materials Project. Materials Data on Ta2CN by Materials Project. United States. doi:https://doi.org/10.17188/1747033
The Materials Project. 2020. "Materials Data on Ta2CN by Materials Project". United States. doi:https://doi.org/10.17188/1747033. https://www.osti.gov/servlets/purl/1747033. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1747033,
title = {Materials Data on Ta2CN by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2CN is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to two equivalent C4- and four equivalent N3- atoms to form a mixture of corner and edge-sharing TaC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ta–C bond lengths are 2.23 Å. All Ta–N bond lengths are 2.23 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to four equivalent C4- and two equivalent N3- atoms to form TaC4N2 octahedra that share corners with six equivalent TaC4N2 octahedra and edges with twelve TaC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. Both Ta–N bond lengths are 2.23 Å. C4- is bonded to six Ta+3.50+ atoms to form CTa6 octahedra that share corners with six equivalent CTa6 octahedra, edges with four equivalent CTa6 octahedra, and edges with eight equivalent NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to six Ta+3.50+ atoms to form NTa6 octahedra that share corners with six equivalent NTa6 octahedra, edges with four equivalent NTa6 octahedra, and edges with eight equivalent CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1747033},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}