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Title: Materials Data on Nb5N6 by Materials Project

Abstract

Nb5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+3.60+ sites. In the first Nb+3.60+ site, Nb+3.60+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. All Nb–N bond lengths are 2.16 Å. In the second Nb+3.60+ site, Nb+3.60+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner and edge-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.20 Å) and two longer (2.21 Å) Nb–N bond lengths. N3- is bonded to five Nb+3.60+ atoms to form a mixture of corner, edge, and face-sharing NNb5 square pyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-7234
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; Nb5N6; N-Nb
OSTI Identifier:
1287601
DOI:
10.17188/1287601

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb5N6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287601.
Persson, Kristin, & Project, Materials. Materials Data on Nb5N6 by Materials Project. United States. doi:10.17188/1287601.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb5N6 by Materials Project". United States. doi:10.17188/1287601. https://www.osti.gov/servlets/purl/1287601. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1287601,
title = {Materials Data on Nb5N6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Nb5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+3.60+ sites. In the first Nb+3.60+ site, Nb+3.60+ is bonded to six equivalent N3- atoms to form a mixture of corner and edge-sharing NbN6 octahedra. All Nb–N bond lengths are 2.16 Å. In the second Nb+3.60+ site, Nb+3.60+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner and edge-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.20 Å) and two longer (2.21 Å) Nb–N bond lengths. N3- is bonded to five Nb+3.60+ atoms to form a mixture of corner, edge, and face-sharing NNb5 square pyramids.},
doi = {10.17188/1287601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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