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Title: Materials Data on NbFe3 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1317558· OSTI ID:1317558

Fe3Nb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. There are eight shorter (2.56 Å) and six longer (2.96 Å) Nb–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Nb and four equivalent Fe atoms. All Fe–Fe bond lengths are 2.56 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to six equivalent Nb and eight equivalent Fe atoms.

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Organization:
MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231; EDCBEE
OSTI ID:
1317558
Report Number(s):
mp-999389
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English

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