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Title: Materials Data on Nb3N5 by Materials Project

Abstract

Nb3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Nb–N bond distances ranging from 1.96–2.33 Å. In the second Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Nb–N bond distances ranging from 2.06–2.13 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Nb5+ atoms.

Publication Date:
Other Number(s):
mp-754556
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; Nb3N5; N-Nb
OSTI Identifier:
1289474
DOI:
https://doi.org/10.17188/1289474

Citation Formats

The Materials Project. Materials Data on Nb3N5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289474.
The Materials Project. Materials Data on Nb3N5 by Materials Project. United States. doi:https://doi.org/10.17188/1289474
The Materials Project. 2020. "Materials Data on Nb3N5 by Materials Project". United States. doi:https://doi.org/10.17188/1289474. https://www.osti.gov/servlets/purl/1289474. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1289474,
title = {Materials Data on Nb3N5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Nb–N bond distances ranging from 1.96–2.33 Å. In the second Nb5+ site, Nb5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Nb–N bond distances ranging from 2.06–2.13 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Nb5+ atoms. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Nb5+ atoms.},
doi = {10.17188/1289474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}