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Title: Materials Data on ScAl3 by Materials Project

Abstract

Al3Sc is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Al atoms to form ScAl12 cuboctahedra that share corners with four equivalent ScAl12 cuboctahedra, edges with eight equivalent ScAl12 cuboctahedra, edges with sixteen equivalent AlSc4Al8 cuboctahedra, faces with four equivalent ScAl12 cuboctahedra, and faces with eight equivalent AlSc4Al8 cuboctahedra. There are four shorter (2.85 Å) and eight longer (2.99 Å) Sc–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Sc and eight Al atoms to form AlSc4Al8 cuboctahedra that share corners with twelve equivalent AlSc4Al8 cuboctahedra, edges with eight equivalent ScAl12 cuboctahedra, edges with eight equivalent AlSc4Al8 cuboctahedra, faces with four equivalent ScAl12 cuboctahedra, and faces with ten equivalent AlSc4Al8 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.99 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Sc and eight equivalent Al atoms.

Authors:
Publication Date:
Other Number(s):
mp-999204
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; ScAl3; Al-Sc
OSTI Identifier:
1317509
DOI:
https://doi.org/10.17188/1317509

Citation Formats

The Materials Project. Materials Data on ScAl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317509.
The Materials Project. Materials Data on ScAl3 by Materials Project. United States. doi:https://doi.org/10.17188/1317509
The Materials Project. 2020. "Materials Data on ScAl3 by Materials Project". United States. doi:https://doi.org/10.17188/1317509. https://www.osti.gov/servlets/purl/1317509. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1317509,
title = {Materials Data on ScAl3 by Materials Project},
author = {The Materials Project},
abstractNote = {Al3Sc is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Al atoms to form ScAl12 cuboctahedra that share corners with four equivalent ScAl12 cuboctahedra, edges with eight equivalent ScAl12 cuboctahedra, edges with sixteen equivalent AlSc4Al8 cuboctahedra, faces with four equivalent ScAl12 cuboctahedra, and faces with eight equivalent AlSc4Al8 cuboctahedra. There are four shorter (2.85 Å) and eight longer (2.99 Å) Sc–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Sc and eight Al atoms to form AlSc4Al8 cuboctahedra that share corners with twelve equivalent AlSc4Al8 cuboctahedra, edges with eight equivalent ScAl12 cuboctahedra, edges with eight equivalent AlSc4Al8 cuboctahedra, faces with four equivalent ScAl12 cuboctahedra, and faces with ten equivalent AlSc4Al8 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.99 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Sc and eight equivalent Al atoms.},
doi = {10.17188/1317509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}