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Title: Materials Data on Er2Al3Fe14 by Materials Project

Abstract

Er2Fe14Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.86–3.26 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Al atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.14 Å. All Er–Al bond lengths are 3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Er, ten Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.89 Å. All Fe–Al bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Er, seven Fe, and two equivalent Al atoms. There are three shorter (2.49 Å) and two longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Er, seven Fe, and two equivalent Al atoms. Both Fe–Fe bondmore » lengths are 2.45 Å. Both Fe–Al bond lengths are 2.47 Å. Al is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted face and corner-sharing AlEr2Fe10 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1199551
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; Er2Al3Fe14; Al-Er-Fe
OSTI Identifier:
1705688
DOI:
https://doi.org/10.17188/1705688

Citation Formats

The Materials Project. Materials Data on Er2Al3Fe14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705688.
The Materials Project. Materials Data on Er2Al3Fe14 by Materials Project. United States. doi:https://doi.org/10.17188/1705688
The Materials Project. 2020. "Materials Data on Er2Al3Fe14 by Materials Project". United States. doi:https://doi.org/10.17188/1705688. https://www.osti.gov/servlets/purl/1705688. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1705688,
title = {Materials Data on Er2Al3Fe14 by Materials Project},
author = {The Materials Project},
abstractNote = {Er2Fe14Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.86–3.26 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Al atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.14 Å. All Er–Al bond lengths are 3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to one Er, ten Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.27–2.89 Å. All Fe–Al bond lengths are 2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Er, seven Fe, and two equivalent Al atoms. There are three shorter (2.49 Å) and two longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Er, seven Fe, and two equivalent Al atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.47 Å. Al is bonded to two equivalent Er and ten Fe atoms to form a mixture of distorted face and corner-sharing AlEr2Fe10 cuboctahedra.},
doi = {10.17188/1705688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}