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Title: Materials Data on Er2Fe14B by Materials Project

Abstract

Er2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.19 Å. In the second Er site, Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.02–3.35 Å. The Er–B bond length is 2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Er and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.63 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Er and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the third Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distancesmore » ranging from 2.40–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Er, seven Fe, and one B atom. The Fe–Fe bond length is 2.53 Å. The Fe–B bond length is 2.05 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Er, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.06 Å. In the sixth Fe site, Fe is bonded to four Er and eight Fe atoms to form a mixture of distorted face and corner-sharing FeEr4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er and six Fe atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-3680
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; Er2Fe14B; B-Er-Fe
OSTI Identifier:
1207232
DOI:
10.17188/1207232

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Er2Fe14B by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207232.
Persson, Kristin, & Project, Materials. Materials Data on Er2Fe14B by Materials Project. United States. doi:10.17188/1207232.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Er2Fe14B by Materials Project". United States. doi:10.17188/1207232. https://www.osti.gov/servlets/purl/1207232. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1207232,
title = {Materials Data on Er2Fe14B by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Er2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.19 Å. In the second Er site, Er is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Er–Fe bond distances ranging from 3.02–3.35 Å. The Er–B bond length is 2.85 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Er and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.63 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two Er and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the third Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Er, seven Fe, and one B atom. The Fe–Fe bond length is 2.53 Å. The Fe–B bond length is 2.05 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Er, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.06 Å. In the sixth Fe site, Fe is bonded to four Er and eight Fe atoms to form a mixture of distorted face and corner-sharing FeEr4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Er and six Fe atoms.},
doi = {10.17188/1207232},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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