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Title: Materials Data on NbFeSi by Materials Project

Abstract

NbFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent Si4- atoms to form NbSi5 trigonal bipyramids that share corners with eight equivalent FeSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with six equivalent FeSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are four shorter (2.64 Å) and one longer (2.66 Å) Nb–Si bond lengths. Fe2+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with eight equivalent FeSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with two equivalent FeSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.41 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Fe2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1209887
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NbFeSi; Fe-Nb-Si
OSTI Identifier:
1687652
DOI:
https://doi.org/10.17188/1687652

Citation Formats

The Materials Project. Materials Data on NbFeSi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1687652.
The Materials Project. Materials Data on NbFeSi by Materials Project. United States. doi:https://doi.org/10.17188/1687652
The Materials Project. 2020. "Materials Data on NbFeSi by Materials Project". United States. doi:https://doi.org/10.17188/1687652. https://www.osti.gov/servlets/purl/1687652. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1687652,
title = {Materials Data on NbFeSi by Materials Project},
author = {The Materials Project},
abstractNote = {NbFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb2+ is bonded to five equivalent Si4- atoms to form NbSi5 trigonal bipyramids that share corners with eight equivalent FeSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with six equivalent FeSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are four shorter (2.64 Å) and one longer (2.66 Å) Nb–Si bond lengths. Fe2+ is bonded to four equivalent Si4- atoms to form FeSi4 tetrahedra that share corners with eight equivalent FeSi4 tetrahedra, corners with eight equivalent NbSi5 trigonal bipyramids, edges with two equivalent FeSi4 tetrahedra, and edges with six equivalent NbSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.41 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Nb2+ and four equivalent Fe2+ atoms.},
doi = {10.17188/1687652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}