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Title: Materials Data on Er(Fe5Mo)2 by Materials Project

Abstract

Er(MoFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Er–Mo bond lengths are 3.05 Å. There are a spread of Er–Fe bond distances ranging from 3.01–3.24 Å. Mo is bonded in a 10-coordinate geometry to one Er, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.44 Å. There are a spread of Mo–Fe bond distances ranging from 2.60–2.93 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Fe8Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Mo, and eight Fe atoms. There are four shorter (2.45 Å) and two longer (2.66 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Fe8Mo2 cuboctahedra. There aremore » two shorter (2.37 Å) and two longer (2.61 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.41 Å.« less

Publication Date:
Other Number(s):
mp-1225218
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; Er(Fe5Mo)2; Er-Fe-Mo
OSTI Identifier:
1655615
DOI:
https://doi.org/10.17188/1655615

Citation Formats

The Materials Project. Materials Data on Er(Fe5Mo)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1655615.
The Materials Project. Materials Data on Er(Fe5Mo)2 by Materials Project. United States. doi:https://doi.org/10.17188/1655615
The Materials Project. 2019. "Materials Data on Er(Fe5Mo)2 by Materials Project". United States. doi:https://doi.org/10.17188/1655615. https://www.osti.gov/servlets/purl/1655615. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1655615,
title = {Materials Data on Er(Fe5Mo)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Er(MoFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to two equivalent Mo and eighteen Fe atoms. Both Er–Mo bond lengths are 3.05 Å. There are a spread of Er–Fe bond distances ranging from 3.01–3.24 Å. Mo is bonded in a 10-coordinate geometry to one Er, one Mo, and twelve Fe atoms. The Mo–Mo bond length is 2.44 Å. There are a spread of Mo–Fe bond distances ranging from 2.60–2.93 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Fe8Mo2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.66 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Mo, and eight Fe atoms. There are four shorter (2.45 Å) and two longer (2.66 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Er, two equivalent Mo, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr2Fe8Mo2 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.61 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Er, four equivalent Mo, and nine Fe atoms. The Fe–Fe bond length is 2.41 Å.},
doi = {10.17188/1655615},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}