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Title: Materials Data on Ta5N6 by Materials Project

Abstract

Ta5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.19 Å) and two longer (2.21 Å) Ta–N bond lengths. In the second Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. All Ta–N bond lengths are 2.15 Å. N3- is bonded to five Ta+3.60+ atoms to form a mixture of edge, face, and corner-sharing NTa5 square pyramids.

Publication Date:
Other Number(s):
mp-1642
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; Ta5N6; N-Ta
OSTI Identifier:
1191858
DOI:
10.17188/1191858

Citation Formats

The Materials Project. Materials Data on Ta5N6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191858.
The Materials Project. Materials Data on Ta5N6 by Materials Project. United States. doi:10.17188/1191858.
The Materials Project. 2020. "Materials Data on Ta5N6 by Materials Project". United States. doi:10.17188/1191858. https://www.osti.gov/servlets/purl/1191858. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1191858,
title = {Materials Data on Ta5N6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.19 Å) and two longer (2.21 Å) Ta–N bond lengths. In the second Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. All Ta–N bond lengths are 2.15 Å. N3- is bonded to five Ta+3.60+ atoms to form a mixture of edge, face, and corner-sharing NTa5 square pyramids.},
doi = {10.17188/1191858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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