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Title: Materials Data on U6Al8(FeSi)5 by Materials Project

Abstract

U6Al8(FeSi)5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to four Al and four equivalent Si atoms. There are two shorter (2.86 Å) and two longer (2.95 Å) U–Al bond lengths. All U–Si bond lengths are 2.91 Å. In the second U site, U is bonded in a distorted single-bond geometry to one Fe, six Al, and three Si atoms. The U–Fe bond length is 2.13 Å. There are a spread of U–Al bond distances ranging from 2.82–3.12 Å. There are two shorter (2.97 Å) and one longer (3.12 Å) U–Si bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Al and four equivalent Si atoms. All Fe–Al bond lengths are 2.71 Å. All Fe–Si bond lengths are 2.40 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one U, one Al, and one Si atom. The Fe–Al bond length is 2.47 Å. The Fe–Si bond length is 2.37 Å. There are four inequivalent Al sites. In the first Almore » site, Al is bonded in a 10-coordinate geometry to four equivalent U, four Al, and two equivalent Si atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four U, two equivalent Fe, and four equivalent Si atoms. All Al–Si bond lengths are 2.64 Å. In the third Al site, Al is bonded in a 8-coordinate geometry to four U, two equivalent Fe, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four equivalent U, two equivalent Al, and four Si atoms. There are two shorter (2.72 Å) and two longer (2.96 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four U, two Fe, and three Al atoms. In the second Si site, Si is bonded to four equivalent U and eight Al atoms to form face-sharing SiU4Al8 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1192473
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; U6Al8(FeSi)5; Al-Fe-Si-U
OSTI Identifier:
1663906
DOI:
https://doi.org/10.17188/1663906

Citation Formats

The Materials Project. Materials Data on U6Al8(FeSi)5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663906.
The Materials Project. Materials Data on U6Al8(FeSi)5 by Materials Project. United States. doi:https://doi.org/10.17188/1663906
The Materials Project. 2019. "Materials Data on U6Al8(FeSi)5 by Materials Project". United States. doi:https://doi.org/10.17188/1663906. https://www.osti.gov/servlets/purl/1663906. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1663906,
title = {Materials Data on U6Al8(FeSi)5 by Materials Project},
author = {The Materials Project},
abstractNote = {U6Al8(FeSi)5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to four Al and four equivalent Si atoms. There are two shorter (2.86 Å) and two longer (2.95 Å) U–Al bond lengths. All U–Si bond lengths are 2.91 Å. In the second U site, U is bonded in a distorted single-bond geometry to one Fe, six Al, and three Si atoms. The U–Fe bond length is 2.13 Å. There are a spread of U–Al bond distances ranging from 2.82–3.12 Å. There are two shorter (2.97 Å) and one longer (3.12 Å) U–Si bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Al and four equivalent Si atoms. All Fe–Al bond lengths are 2.71 Å. All Fe–Si bond lengths are 2.40 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one U, one Al, and one Si atom. The Fe–Al bond length is 2.47 Å. The Fe–Si bond length is 2.37 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent U, four Al, and two equivalent Si atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four U, two equivalent Fe, and four equivalent Si atoms. All Al–Si bond lengths are 2.64 Å. In the third Al site, Al is bonded in a 8-coordinate geometry to four U, two equivalent Fe, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four equivalent U, two equivalent Al, and four Si atoms. There are two shorter (2.72 Å) and two longer (2.96 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four U, two Fe, and three Al atoms. In the second Si site, Si is bonded to four equivalent U and eight Al atoms to form face-sharing SiU4Al8 cuboctahedra.},
doi = {10.17188/1663906},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}