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Title: Materials Data on SmEr3Fe34 by Materials Project

Abstract

Er3SmFe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.18 Å. In the second 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 2.93–3.24 Å. In the third 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 2.93–3.25 Å. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.20 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.34–2.80 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.79 Å. In the third Fe site, Fe ismore » bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to two Er, one Sm, and nine Fe atoms to form FeSmEr2Fe9 cuboctahedra that share corners with fifteen FeSmEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeSmEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr3Fe9 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmErFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.59 Å) Fe–Fe bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1219139
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; SmEr3Fe34; Er-Fe-Sm
OSTI Identifier:
1746419
DOI:
https://doi.org/10.17188/1746419

Citation Formats

The Materials Project. Materials Data on SmEr3Fe34 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746419.
The Materials Project. Materials Data on SmEr3Fe34 by Materials Project. United States. doi:https://doi.org/10.17188/1746419
The Materials Project. 2020. "Materials Data on SmEr3Fe34 by Materials Project". United States. doi:https://doi.org/10.17188/1746419. https://www.osti.gov/servlets/purl/1746419. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1746419,
title = {Materials Data on SmEr3Fe34 by Materials Project},
author = {The Materials Project},
abstractNote = {Er3SmFe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.18 Å. In the second 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 2.93–3.24 Å. In the third 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 2.93–3.25 Å. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.20 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.34–2.80 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.79 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Sm, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the fourth Fe site, Fe is bonded to two Er, one Sm, and nine Fe atoms to form FeSmEr2Fe9 cuboctahedra that share corners with fifteen FeSmEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeSmEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeEr3Fe9 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Er, one Sm, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmErFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are one shorter (2.49 Å) and one longer (2.59 Å) Fe–Fe bond lengths.},
doi = {10.17188/1746419},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}