skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Nb4N3 by Materials Project

Abstract

Nb4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Nb–N bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. All Nb–N bond lengths are 2.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.25+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Nb+2.25+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

Publication Date:
Other Number(s):
mp-569167
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; Nb4N3; N-Nb
OSTI Identifier:
1274964
DOI:
10.17188/1274964

Citation Formats

The Materials Project. Materials Data on Nb4N3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274964.
The Materials Project. Materials Data on Nb4N3 by Materials Project. United States. doi:10.17188/1274964.
The Materials Project. 2020. "Materials Data on Nb4N3 by Materials Project". United States. doi:10.17188/1274964. https://www.osti.gov/servlets/purl/1274964. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1274964,
title = {Materials Data on Nb4N3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.18 Å) and two longer (2.21 Å) Nb–N bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing NbN5 square pyramids. All Nb–N bond lengths are 2.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.25+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Nb+2.25+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1274964},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: