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Title: Materials Data on NbFe2 by Materials Project

Abstract

Fe2Nb is Hexagonal Laves-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.88–2.94 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.82 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. The Nb–Nb bond length is 2.93 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.81 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.41 Å. In the second Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Nb andmore » six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.44 Å. In the fifth Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1192350
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; NbFe2; Fe-Nb
OSTI Identifier:
1729053
DOI:
https://doi.org/10.17188/1729053

Citation Formats

The Materials Project. Materials Data on NbFe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729053.
The Materials Project. Materials Data on NbFe2 by Materials Project. United States. doi:https://doi.org/10.17188/1729053
The Materials Project. 2020. "Materials Data on NbFe2 by Materials Project". United States. doi:https://doi.org/10.17188/1729053. https://www.osti.gov/servlets/purl/1729053. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729053,
title = {Materials Data on NbFe2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2Nb is Hexagonal Laves-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. There are a spread of Nb–Nb bond distances ranging from 2.88–2.94 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.82 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Fe atoms. The Nb–Nb bond length is 2.93 Å. There are a spread of Nb–Fe bond distances ranging from 2.79–2.81 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.41 Å. In the second Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.44 Å. In the fifth Fe site, Fe is bonded to six Nb and six Fe atoms to form a mixture of edge, face, and corner-sharing FeNb6Fe6 cuboctahedra.},
doi = {10.17188/1729053},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}