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

Title: Materials Data on NbCrN3 by Materials Project

Abstract

CrNbN3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nb5+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are four shorter (2.07 Å) and four longer (2.65 Å) Nb–N bond lengths. Cr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.74 Å) and four longer (1.91 Å) Cr–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Nb5+ and one Cr4+ atom. In the second N3- site, N3- is bonded to four equivalent Cr4+ atoms to form a mixture of distorted edge and corner-sharing NCr4 tetrahedra. In the third N3- site, N3- is bonded to four equivalent Nb5+ atoms to form a mixture of edge and corner-sharing NNb4 tetrahedra.

Publication Date:
Other Number(s):
mp-1079356
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; NbCrN3; Cr-N-Nb
OSTI Identifier:
1680155
DOI:
https://doi.org/10.17188/1680155

Citation Formats

The Materials Project. Materials Data on NbCrN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680155.
The Materials Project. Materials Data on NbCrN3 by Materials Project. United States. doi:https://doi.org/10.17188/1680155
The Materials Project. 2020. "Materials Data on NbCrN3 by Materials Project". United States. doi:https://doi.org/10.17188/1680155. https://www.osti.gov/servlets/purl/1680155. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1680155,
title = {Materials Data on NbCrN3 by Materials Project},
author = {The Materials Project},
abstractNote = {CrNbN3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nb5+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are four shorter (2.07 Å) and four longer (2.65 Å) Nb–N bond lengths. Cr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.74 Å) and four longer (1.91 Å) Cr–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Nb5+ and one Cr4+ atom. In the second N3- site, N3- is bonded to four equivalent Cr4+ atoms to form a mixture of distorted edge and corner-sharing NCr4 tetrahedra. In the third N3- site, N3- is bonded to four equivalent Nb5+ atoms to form a mixture of edge and corner-sharing NNb4 tetrahedra.},
doi = {10.17188/1680155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}