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

Abstract

YFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.18 Å) and four longer (3.37 Å) Y–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.26 Å) Y–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, six Fe, and four equivalent Ga atoms to form distorted FeY2Ga4Fe6 cuboctahedra that share corners with four equivalent GaY2Ga6Fe4 cuboctahedra, corners with six equivalent FeY2Ga4Fe6 cuboctahedra, edges with four equivalent GaY2Ga6Fe4 cuboctahedra, faces with two equivalent FeY2Ga4Fe6 cuboctahedra, and faces with four equivalent GaY2Ga6Fe4 cuboctahedra. There are four shorter (2.49 Å) and two longer (2.58 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.52 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, four Fe, and six Ga atoms. There are one shorter (2.50 Å) and one longer (2.76 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.57–2.87 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bondedmore » to two equivalent Y, four equivalent Fe, and six Ga atoms to form GaY2Ga6Fe4 cuboctahedra that share corners with four equivalent FeY2Ga4Fe6 cuboctahedra, corners with six equivalent GaY2Ga6Fe4 cuboctahedra, edges with four equivalent FeY2Ga4Fe6 cuboctahedra, faces with two equivalent GaY2Ga6Fe4 cuboctahedra, and faces with four equivalent FeY2Ga4Fe6 cuboctahedra. There are two shorter (2.58 Å) and four longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Y, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.60 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1216373
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; Y(GaFe)6; Fe-Ga-Y
OSTI Identifier:
1711973
DOI:
https://doi.org/10.17188/1711973

Citation Formats

The Materials Project. Materials Data on Y(GaFe)6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711973.
The Materials Project. Materials Data on Y(GaFe)6 by Materials Project. United States. doi:https://doi.org/10.17188/1711973
The Materials Project. 2019. "Materials Data on Y(GaFe)6 by Materials Project". United States. doi:https://doi.org/10.17188/1711973. https://www.osti.gov/servlets/purl/1711973. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1711973,
title = {Materials Data on Y(GaFe)6 by Materials Project},
author = {The Materials Project},
abstractNote = {YFe6Ga6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to twelve Fe and eight Ga atoms. There are eight shorter (3.18 Å) and four longer (3.37 Å) Y–Fe bond lengths. There are four shorter (3.02 Å) and four longer (3.26 Å) Y–Ga bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, six Fe, and four equivalent Ga atoms to form distorted FeY2Ga4Fe6 cuboctahedra that share corners with four equivalent GaY2Ga6Fe4 cuboctahedra, corners with six equivalent FeY2Ga4Fe6 cuboctahedra, edges with four equivalent GaY2Ga6Fe4 cuboctahedra, faces with two equivalent FeY2Ga4Fe6 cuboctahedra, and faces with four equivalent GaY2Ga6Fe4 cuboctahedra. There are four shorter (2.49 Å) and two longer (2.58 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.52 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, four Fe, and six Ga atoms. There are one shorter (2.50 Å) and one longer (2.76 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.57–2.87 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Y, four equivalent Fe, and six Ga atoms to form GaY2Ga6Fe4 cuboctahedra that share corners with four equivalent FeY2Ga4Fe6 cuboctahedra, corners with six equivalent GaY2Ga6Fe4 cuboctahedra, edges with four equivalent FeY2Ga4Fe6 cuboctahedra, faces with two equivalent GaY2Ga6Fe4 cuboctahedra, and faces with four equivalent FeY2Ga4Fe6 cuboctahedra. There are two shorter (2.58 Å) and four longer (2.79 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Y, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.60 Å.},
doi = {10.17188/1711973},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}