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Title: Materials Data on Zr6Fe23 by Materials Project

Abstract

Fe23Zr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.85–2.97 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Zr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.56 Å. In the third Fe site, Fe is bonded to four equivalent Zr and eight Fe atoms to form a mixture of face and corner-sharing FeZr4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Zr and ten Fe atoms. All Fe–Fe bond lengths are 2.85 Å.

Authors:
Publication Date:
Other Number(s):
mp-582924
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; Zr6Fe23; Fe-Zr
OSTI Identifier:
1277017
DOI:
https://doi.org/10.17188/1277017

Citation Formats

The Materials Project. Materials Data on Zr6Fe23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277017.
The Materials Project. Materials Data on Zr6Fe23 by Materials Project. United States. doi:https://doi.org/10.17188/1277017
The Materials Project. 2020. "Materials Data on Zr6Fe23 by Materials Project". United States. doi:https://doi.org/10.17188/1277017. https://www.osti.gov/servlets/purl/1277017. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1277017,
title = {Materials Data on Zr6Fe23 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe23Zr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.85–2.97 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.46 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Zr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.56 Å. In the third Fe site, Fe is bonded to four equivalent Zr and eight Fe atoms to form a mixture of face and corner-sharing FeZr4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Zr and ten Fe atoms. All Fe–Fe bond lengths are 2.85 Å.},
doi = {10.17188/1277017},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}