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Title: Materials Data on NbFe4Si by Materials Project

Abstract

NbFe4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Fe, and one Si atom. All Nb–Nb bond lengths are 3.03 Å. There are a spread of Nb–Fe bond distances ranging from 2.73–2.89 Å. The Nb–Si bond length is 2.72 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb3Fe6Si3 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeFe6Si6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six equivalent Si atoms to form FeFe6Si6 cuboctahedra that share corners with twelve equivalent FeNb3Fe6Si3 cuboctahedra, edges with six equivalent FeFe6Si6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.31 Å. All Fe–Si bond lengths are 2.80 Å. In the third Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Si atoms to form FeNb3Fe6Si3 cuboctahedra that share corners with eighteen FeNb6Fe6 cuboctahedra, edges with six equivalent FeNb3Fe6Si3 cuboctahedra,more » and faces with eighteen FeNb6Fe6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Fe–Fe bond lengths. There are one shorter (2.64 Å) and two longer (2.78 Å) Fe–Si bond lengths. Si is bonded in a 1-coordinate geometry to one Nb and twelve Fe atoms.« less

Publication Date:
Other Number(s):
mp-1220510
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; NbFe4Si; Fe-Nb-Si
OSTI Identifier:
1747286
DOI:
https://doi.org/10.17188/1747286

Citation Formats

The Materials Project. Materials Data on NbFe4Si by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747286.
The Materials Project. Materials Data on NbFe4Si by Materials Project. United States. doi:https://doi.org/10.17188/1747286
The Materials Project. 2020. "Materials Data on NbFe4Si by Materials Project". United States. doi:https://doi.org/10.17188/1747286. https://www.osti.gov/servlets/purl/1747286. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1747286,
title = {Materials Data on NbFe4Si by Materials Project},
author = {The Materials Project},
abstractNote = {NbFe4Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to three equivalent Nb, twelve Fe, and one Si atom. All Nb–Nb bond lengths are 3.03 Å. There are a spread of Nb–Fe bond distances ranging from 2.73–2.89 Å. The Nb–Si bond length is 2.72 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form FeNb6Fe6 cuboctahedra that share corners with twelve equivalent FeNb3Fe6Si3 cuboctahedra, edges with six equivalent FeNb6Fe6 cuboctahedra, and faces with twenty FeFe6Si6 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six equivalent Si atoms to form FeFe6Si6 cuboctahedra that share corners with twelve equivalent FeNb3Fe6Si3 cuboctahedra, edges with six equivalent FeFe6Si6 cuboctahedra, and faces with twenty FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.31 Å. All Fe–Si bond lengths are 2.80 Å. In the third Fe site, Fe is bonded to three equivalent Nb, six Fe, and three equivalent Si atoms to form FeNb3Fe6Si3 cuboctahedra that share corners with eighteen FeNb6Fe6 cuboctahedra, edges with six equivalent FeNb3Fe6Si3 cuboctahedra, and faces with eighteen FeNb6Fe6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.44 Å) Fe–Fe bond lengths. There are one shorter (2.64 Å) and two longer (2.78 Å) Fe–Si bond lengths. Si is bonded in a 1-coordinate geometry to one Nb and twelve Fe atoms.},
doi = {10.17188/1747286},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}