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Title: Materials Data on Yb5Al17(Fe2Si3)2 by Materials Project

Abstract

Yb5Al17(Fe2Si3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to ten Al and one Si atom. There are a spread of Yb–Al bond distances ranging from 2.94–3.45 Å. The Yb–Si bond length is 2.99 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Si atoms. All Yb–Si bond lengths are 2.90 Å. Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are four shorter (2.55 Å) and two longer (2.59 Å) Fe–Al bond lengths. There are one shorter (2.36 Å) and two longer (2.42 Å) Fe–Si bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe and six Al atoms. There are two shorter (2.88 Å) and four longer (3.00 Å) Al–Al bond lengths. In the second Al site, Al is bonded to eight equivalent Yb and four equivalent Al atoms to form AlYb8Al4 cuboctahedra that share corners with eight equivalent SiYb2Al8Fe2 cuboctahedra and faces with two equivalent AlYb8Al4 cuboctahedra. All Al–Almore » bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Fe, five Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.56–2.96 Å. There are one shorter (2.58 Å) and two longer (2.82 Å) Al–Si bond lengths. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Yb and five Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Yb, two equivalent Fe, and two equivalent Al atoms. In the second Si site, Si is bonded to two equivalent Yb, two equivalent Fe, and eight equivalent Al atoms to form SiYb2Al8Fe2 cuboctahedra that share corners with four equivalent AlYb8Al4 cuboctahedra and faces with two equivalent SiYb2Al8Fe2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1195517
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; Yb5Al17(Fe2Si3)2; Al-Fe-Si-Yb
OSTI Identifier:
1680903
DOI:
https://doi.org/10.17188/1680903

Citation Formats

The Materials Project. Materials Data on Yb5Al17(Fe2Si3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680903.
The Materials Project. Materials Data on Yb5Al17(Fe2Si3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1680903
The Materials Project. 2020. "Materials Data on Yb5Al17(Fe2Si3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1680903. https://www.osti.gov/servlets/purl/1680903. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680903,
title = {Materials Data on Yb5Al17(Fe2Si3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb5Al17(Fe2Si3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 9-coordinate geometry to ten Al and one Si atom. There are a spread of Yb–Al bond distances ranging from 2.94–3.45 Å. The Yb–Si bond length is 2.99 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight equivalent Si atoms. All Yb–Si bond lengths are 2.90 Å. Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are four shorter (2.55 Å) and two longer (2.59 Å) Fe–Al bond lengths. There are one shorter (2.36 Å) and two longer (2.42 Å) Fe–Si bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Fe and six Al atoms. There are two shorter (2.88 Å) and four longer (3.00 Å) Al–Al bond lengths. In the second Al site, Al is bonded to eight equivalent Yb and four equivalent Al atoms to form AlYb8Al4 cuboctahedra that share corners with eight equivalent SiYb2Al8Fe2 cuboctahedra and faces with two equivalent AlYb8Al4 cuboctahedra. All Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, two equivalent Fe, five Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.56–2.96 Å. There are one shorter (2.58 Å) and two longer (2.82 Å) Al–Si bond lengths. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Yb and five Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to two equivalent Yb, two equivalent Fe, and two equivalent Al atoms. In the second Si site, Si is bonded to two equivalent Yb, two equivalent Fe, and eight equivalent Al atoms to form SiYb2Al8Fe2 cuboctahedra that share corners with four equivalent AlYb8Al4 cuboctahedra and faces with two equivalent SiYb2Al8Fe2 cuboctahedra.},
doi = {10.17188/1680903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}