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Title: Materials Data on Yb6Al43W4 by Materials Project

Abstract

Yb6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one W, and fifteen Al atoms. The Yb–Yb bond length is 3.41 Å. The Yb–W bond length is 3.51 Å. There are a spread of Yb–Al bond distances ranging from 3.09–3.43 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Yb and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Yb, two W, and three equivalent Al atoms. There are one shorter (2.78 Å) and two longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.09 Å. In the thirdmore » Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and three Al atoms. There are one shorter (2.75 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of face and corner-sharing AlYb3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and two equivalent Al atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1204729
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; Yb6Al43W4; Al-W-Yb
OSTI Identifier:
1732489
DOI:
https://doi.org/10.17188/1732489

Citation Formats

The Materials Project. Materials Data on Yb6Al43W4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732489.
The Materials Project. Materials Data on Yb6Al43W4 by Materials Project. United States. doi:https://doi.org/10.17188/1732489
The Materials Project. 2020. "Materials Data on Yb6Al43W4 by Materials Project". United States. doi:https://doi.org/10.17188/1732489. https://www.osti.gov/servlets/purl/1732489. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1732489,
title = {Materials Data on Yb6Al43W4 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one W, and fifteen Al atoms. The Yb–Yb bond length is 3.41 Å. The Yb–W bond length is 3.51 Å. There are a spread of Yb–Al bond distances ranging from 3.09–3.43 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Yb and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.69 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Yb, two W, and three equivalent Al atoms. There are one shorter (2.78 Å) and two longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.09 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and three Al atoms. There are one shorter (2.75 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of face and corner-sharing AlYb3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Yb, one W, and two equivalent Al atoms.},
doi = {10.17188/1732489},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}