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Title: Materials Data on NbFe2 by Materials Project

Abstract

Fe2Nb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are a spread of Nb–Fe bond distances ranging from 2.80–2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six Fe atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.44 Å) Fe–Fe bond lengths.

Publication Date:
Other Number(s):
mp-568901
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:
1274796
DOI:
10.17188/1274796

Citation Formats

The Materials Project. Materials Data on NbFe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274796.
The Materials Project. Materials Data on NbFe2 by Materials Project. United States. doi:10.17188/1274796.
The Materials Project. 2020. "Materials Data on NbFe2 by Materials Project". United States. doi:10.17188/1274796. https://www.osti.gov/servlets/purl/1274796. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1274796,
title = {Materials Data on NbFe2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2Nb is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve Fe atoms. There are one shorter (2.91 Å) and three longer (2.95 Å) Nb–Nb bond lengths. There are a spread of Nb–Fe bond distances ranging from 2.80–2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Nb and six equivalent Fe atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded to six equivalent Nb and six Fe atoms to form a mixture of corner, edge, and face-sharing FeNb6Fe6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.44 Å) Fe–Fe bond lengths.},
doi = {10.17188/1274796},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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