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Title: Materials Data on Er(GaFe)6 by Materials Project

Abstract

ErFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.17 Å) and four longer (3.34 Å) Er–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.28 Å) Er–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, six Fe, and four equivalent Ga atoms to form distorted FeEr2Ga4Fe6 cuboctahedra that share corners with four equivalent GaEr2Ga6Fe4 cuboctahedra, corners with fourteen FeEr2Ga4Fe6 cuboctahedra, edges with four equivalent FeEr2Ga6Fe4 cuboctahedra, edges with four equivalent GaEr2Ga6Fe4 cuboctahedra, faces with four equivalent GaEr2Ga6Fe4 cuboctahedra, and faces with ten FeEr2Ga4Fe6 cuboctahedra. There are four shorter (2.49 Å) and two longer (2.60 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.53 Å. In the second Fe site, Fe is bonded to two equivalent Er, four Fe, and six Ga atoms to form distorted FeEr2Ga6Fe4 cuboctahedra that share corners with four equivalent GaEr2Ga6Fe4 cuboctahedra, corners with fourteen FeEr2Ga4Fe6 cuboctahedra, edges with two equivalent GaEr2Ga6Fe4 cuboctahedra, edges with five FeEr2Ga4Fe6 cuboctahedra, faces with four equivalent GaEr2Ga6Fe4 cuboctahedra, and faces with eleven FeEr2Ga4Fe6more » cuboctahedra. There are one shorter (2.43 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.59–2.94 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Er, four equivalent Fe, and six Ga atoms to form GaEr2Ga6Fe4 cuboctahedra that share corners with six equivalent GaEr2Ga6Fe4 cuboctahedra, corners with twelve FeEr2Ga4Fe6 cuboctahedra, edges with eight FeEr2Ga4Fe6 cuboctahedra, faces with two equivalent GaEr2Ga6Fe4 cuboctahedra, and faces with twelve FeEr2Ga4Fe6 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Er, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.59 Å.« less

Publication Date:
Other Number(s):
mp-1225138
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(GaFe)6; Er-Fe-Ga
OSTI Identifier:
1709166
DOI:
https://doi.org/10.17188/1709166

Citation Formats

The Materials Project. Materials Data on Er(GaFe)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1709166.
The Materials Project. Materials Data on Er(GaFe)6 by Materials Project. United States. doi:https://doi.org/10.17188/1709166
The Materials Project. 2019. "Materials Data on Er(GaFe)6 by Materials Project". United States. doi:https://doi.org/10.17188/1709166. https://www.osti.gov/servlets/purl/1709166. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1709166,
title = {Materials Data on Er(GaFe)6 by Materials Project},
author = {The Materials Project},
abstractNote = {ErFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.17 Å) and four longer (3.34 Å) Er–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.28 Å) Er–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, six Fe, and four equivalent Ga atoms to form distorted FeEr2Ga4Fe6 cuboctahedra that share corners with four equivalent GaEr2Ga6Fe4 cuboctahedra, corners with fourteen FeEr2Ga4Fe6 cuboctahedra, edges with four equivalent FeEr2Ga6Fe4 cuboctahedra, edges with four equivalent GaEr2Ga6Fe4 cuboctahedra, faces with four equivalent GaEr2Ga6Fe4 cuboctahedra, and faces with ten FeEr2Ga4Fe6 cuboctahedra. There are four shorter (2.49 Å) and two longer (2.60 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.53 Å. In the second Fe site, Fe is bonded to two equivalent Er, four Fe, and six Ga atoms to form distorted FeEr2Ga6Fe4 cuboctahedra that share corners with four equivalent GaEr2Ga6Fe4 cuboctahedra, corners with fourteen FeEr2Ga4Fe6 cuboctahedra, edges with two equivalent GaEr2Ga6Fe4 cuboctahedra, edges with five FeEr2Ga4Fe6 cuboctahedra, faces with four equivalent GaEr2Ga6Fe4 cuboctahedra, and faces with eleven FeEr2Ga4Fe6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.68 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.59–2.94 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Er, four equivalent Fe, and six Ga atoms to form GaEr2Ga6Fe4 cuboctahedra that share corners with six equivalent GaEr2Ga6Fe4 cuboctahedra, corners with twelve FeEr2Ga4Fe6 cuboctahedra, edges with eight FeEr2Ga4Fe6 cuboctahedra, faces with two equivalent GaEr2Ga6Fe4 cuboctahedra, and faces with twelve FeEr2Ga4Fe6 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to one Er, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.59 Å.},
doi = {10.17188/1709166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}