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Title: Materials Data on Y(Fe5Si)2 by Materials Project

Abstract

YFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.18 Å. All Y–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Y, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.90 Å. Both Fe–Si bond lengths are 2.60 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Y, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form distorted FeY2Fe8Si2 cuboctahedra that share corners with fourmore » equivalent SiY2Fe10 cuboctahedra, corners with ten equivalent FeY2Fe8Si2 cuboctahedra, edges with two equivalent SiY2Fe10 cuboctahedra, edges with four equivalent FeY2Fe8Si2 cuboctahedra, faces with four equivalent SiY2Fe10 cuboctahedra, and faces with six equivalent FeY2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.38 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Y and ten Fe atoms to form distorted SiY2Fe10 cuboctahedra that share corners with six equivalent SiY2Fe10 cuboctahedra, corners with eight equivalent FeY2Fe8Si2 cuboctahedra, edges with three equivalent SiY2Fe10 cuboctahedra, edges with four equivalent FeY2Fe8Si2 cuboctahedra, a faceface with one SiY2Fe10 cuboctahedra, and faces with eight equivalent FeY2Fe8Si2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1216179
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(Fe5Si)2; Fe-Si-Y
OSTI Identifier:
1654837
DOI:
https://doi.org/10.17188/1654837

Citation Formats

The Materials Project. Materials Data on Y(Fe5Si)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654837.
The Materials Project. Materials Data on Y(Fe5Si)2 by Materials Project. United States. doi:https://doi.org/10.17188/1654837
The Materials Project. 2020. "Materials Data on Y(Fe5Si)2 by Materials Project". United States. doi:https://doi.org/10.17188/1654837. https://www.osti.gov/servlets/purl/1654837. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1654837,
title = {Materials Data on Y(Fe5Si)2 by Materials Project},
author = {The Materials Project},
abstractNote = {YFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.18 Å. All Y–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Y, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.90 Å. Both Fe–Si bond lengths are 2.60 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Y, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, eight Fe, and two equivalent Si atoms to form distorted FeY2Fe8Si2 cuboctahedra that share corners with four equivalent SiY2Fe10 cuboctahedra, corners with ten equivalent FeY2Fe8Si2 cuboctahedra, edges with two equivalent SiY2Fe10 cuboctahedra, edges with four equivalent FeY2Fe8Si2 cuboctahedra, faces with four equivalent SiY2Fe10 cuboctahedra, and faces with six equivalent FeY2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.38 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Y and ten Fe atoms to form distorted SiY2Fe10 cuboctahedra that share corners with six equivalent SiY2Fe10 cuboctahedra, corners with eight equivalent FeY2Fe8Si2 cuboctahedra, edges with three equivalent SiY2Fe10 cuboctahedra, edges with four equivalent FeY2Fe8Si2 cuboctahedra, a faceface with one SiY2Fe10 cuboctahedra, and faces with eight equivalent FeY2Fe8Si2 cuboctahedra.},
doi = {10.17188/1654837},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}