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Title: Materials Data on Y(AlFe)6 by Materials Project

Abstract

YFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.23 Å) and eight longer (3.28 Å) Y–Fe bond lengths. There are a spread of Y–Al bond distances ranging from 2.87–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, four Fe, and six Al atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.52–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Y, four equivalent Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, six Fe, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in amore » 8-coordinate geometry to one Y, six Fe, and one Al atom. The Al–Al bond length is 2.77 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, six Fe, and two equivalent Al atoms.« less

Publication Date:
Other Number(s):
mp-1216148
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; Y(AlFe)6; Al-Fe-Y
OSTI Identifier:
1677994
DOI:
https://doi.org/10.17188/1677994

Citation Formats

The Materials Project. Materials Data on Y(AlFe)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677994.
The Materials Project. Materials Data on Y(AlFe)6 by Materials Project. United States. doi:https://doi.org/10.17188/1677994
The Materials Project. 2019. "Materials Data on Y(AlFe)6 by Materials Project". United States. doi:https://doi.org/10.17188/1677994. https://www.osti.gov/servlets/purl/1677994. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677994,
title = {Materials Data on Y(AlFe)6 by Materials Project},
author = {The Materials Project},
abstractNote = {YFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.23 Å) and eight longer (3.28 Å) Y–Fe bond lengths. There are a spread of Y–Al bond distances ranging from 2.87–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, four Fe, and six Al atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.52–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Y, four equivalent Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, six Fe, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Y, six Fe, and one Al atom. The Al–Al bond length is 2.77 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, six Fe, and two equivalent Al atoms.},
doi = {10.17188/1677994},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}