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Title: Materials Data on Nb8N5 by Materials Project

Abstract

Nb8N5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a T-shaped geometry to three N atoms. There are two shorter (2.20 Å) and one longer (2.21 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a square co-planar geometry to four equivalent N atoms. All Nb–N bond lengths are 2.18 Å. In the third Nb site, Nb is bonded to five N atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. There are four shorter (2.20 Å) and one longer (2.22 Å) Nb–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form edge-sharing NNb6 octahedra. In the second N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

Publication Date:
Other Number(s):
mp-1220496
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; Nb8N5; N-Nb
OSTI Identifier:
1716921
DOI:
https://doi.org/10.17188/1716921

Citation Formats

The Materials Project. Materials Data on Nb8N5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716921.
The Materials Project. Materials Data on Nb8N5 by Materials Project. United States. doi:https://doi.org/10.17188/1716921
The Materials Project. 2020. "Materials Data on Nb8N5 by Materials Project". United States. doi:https://doi.org/10.17188/1716921. https://www.osti.gov/servlets/purl/1716921. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1716921,
title = {Materials Data on Nb8N5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb8N5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a T-shaped geometry to three N atoms. There are two shorter (2.20 Å) and one longer (2.21 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a square co-planar geometry to four equivalent N atoms. All Nb–N bond lengths are 2.18 Å. In the third Nb site, Nb is bonded to five N atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. There are four shorter (2.20 Å) and one longer (2.22 Å) Nb–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Nb atoms to form edge-sharing NNb6 octahedra. In the second N site, N is bonded to six Nb atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.},
doi = {10.17188/1716921},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}