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

Abstract

UFe10Si2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of U–Fe bond distances ranging from 2.92–3.14 Å. All U–Si bond lengths are 3.14 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one U, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.93 Å. Both Fe–Si bond lengths are 2.51 Å. In the second Fe site, Fe is bonded to two equivalent U and ten Fe atoms to form FeU2Fe10 cuboctahedra that share corners with four equivalent SiU2Fe8Si2 cuboctahedra, corners with six equivalent FeU2Fe10 cuboctahedra, edges with four equivalent SiU2Fe8Si2 cuboctahedra, faces with two equivalent FeU2Fe10 cuboctahedra, and faces with four equivalent SiU2Fe8Si2 cuboctahedra. There are two shorter (2.38 Å) and four longer (2.41 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, eight Fe, and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.58 Å) Fe–Fe bond lengths. Both Fe–Si bondmore » lengths are 2.37 Å. Si is bonded to two equivalent U, eight Fe, and two equivalent Si atoms to form distorted SiU2Fe8Si2 cuboctahedra that share corners with four equivalent FeU2Fe10 cuboctahedra, corners with six equivalent SiU2Fe8Si2 cuboctahedra, edges with four equivalent FeU2Fe10 cuboctahedra, faces with two equivalent SiU2Fe8Si2 cuboctahedra, and faces with four equivalent FeU2Fe10 cuboctahedra. Both Si–Si bond lengths are 2.38 Å.« less

Authors:
Publication Date:
Other Number(s):
mp-1216849
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; U(Fe5Si)2; Fe-Si-U
OSTI Identifier:
1681737
DOI:
https://doi.org/10.17188/1681737

Citation Formats

The Materials Project. Materials Data on U(Fe5Si)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681737.
The Materials Project. Materials Data on U(Fe5Si)2 by Materials Project. United States. doi:https://doi.org/10.17188/1681737
The Materials Project. 2020. "Materials Data on U(Fe5Si)2 by Materials Project". United States. doi:https://doi.org/10.17188/1681737. https://www.osti.gov/servlets/purl/1681737. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1681737,
title = {Materials Data on U(Fe5Si)2 by Materials Project},
author = {The Materials Project},
abstractNote = {UFe10Si2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of U–Fe bond distances ranging from 2.92–3.14 Å. All U–Si bond lengths are 3.14 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one U, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.93 Å. Both Fe–Si bond lengths are 2.51 Å. In the second Fe site, Fe is bonded to two equivalent U and ten Fe atoms to form FeU2Fe10 cuboctahedra that share corners with four equivalent SiU2Fe8Si2 cuboctahedra, corners with six equivalent FeU2Fe10 cuboctahedra, edges with four equivalent SiU2Fe8Si2 cuboctahedra, faces with two equivalent FeU2Fe10 cuboctahedra, and faces with four equivalent SiU2Fe8Si2 cuboctahedra. There are two shorter (2.38 Å) and four longer (2.41 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, eight Fe, and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.58 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.37 Å. Si is bonded to two equivalent U, eight Fe, and two equivalent Si atoms to form distorted SiU2Fe8Si2 cuboctahedra that share corners with four equivalent FeU2Fe10 cuboctahedra, corners with six equivalent SiU2Fe8Si2 cuboctahedra, edges with four equivalent FeU2Fe10 cuboctahedra, faces with two equivalent SiU2Fe8Si2 cuboctahedra, and faces with four equivalent FeU2Fe10 cuboctahedra. Both Si–Si bond lengths are 2.38 Å.},
doi = {10.17188/1681737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}