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Title: Materials Data on ScAlCo by Materials Project

Abstract

ScCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, five Co, and seven Al atoms. There are two shorter (3.13 Å) and one longer (3.14 Å) Sc–Sc bond lengths. There are a spread of Sc–Co bond distances ranging from 2.77–3.09 Å. There are a spread of Sc–Al bond distances ranging from 3.00–3.08 Å. In the second Sc site, Sc is bonded in a 8-coordinate geometry to four Sc, seven Co, and five Al atoms. The Sc–Sc bond length is 2.82 Å. There are a spread of Sc–Co bond distances ranging from 2.89–3.03 Å. There are a spread of Sc–Al bond distances ranging from 2.89–3.07 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Sc and six Al atoms to form distorted CoSc6Al6 cuboctahedra that share corners with four equivalent CoSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al2Co4 cuboctahedra, edges with two equivalent CoSc6Al6 cuboctahedra, and faces with fourteen AlSc6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.51–2.61 Å. In the second Co site, Comore » is bonded in a 12-coordinate geometry to six Sc, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.78 Å. Both Co–Al bond lengths are 2.45 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Sc, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Co, and two equivalent Al atoms to form distorted AlSc6Al2Co4 cuboctahedra that share corners with two equivalent CoSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al4Co2 cuboctahedra, edges with six equivalent AlSc6Al2Co4 cuboctahedra, faces with three equivalent CoSc6Al6 cuboctahedra, and faces with eight AlSc6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six Sc, two equivalent Co, and four Al atoms to form distorted AlSc6Al4Co2 cuboctahedra that share corners with eight AlSc6Al2Co4 cuboctahedra, edges with two equivalent AlSc6Al4Co2 cuboctahedra, faces with four equivalent CoSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Co4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.65 Å) Al–Al bond lengths.« less

Publication Date:
Other Number(s):
mp-1219393
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; ScAlCo; Al-Co-Sc
OSTI Identifier:
1653107
DOI:
https://doi.org/10.17188/1653107

Citation Formats

The Materials Project. Materials Data on ScAlCo by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1653107.
The Materials Project. Materials Data on ScAlCo by Materials Project. United States. doi:https://doi.org/10.17188/1653107
The Materials Project. 2020. "Materials Data on ScAlCo by Materials Project". United States. doi:https://doi.org/10.17188/1653107. https://www.osti.gov/servlets/purl/1653107. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1653107,
title = {Materials Data on ScAlCo by Materials Project},
author = {The Materials Project},
abstractNote = {ScCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, five Co, and seven Al atoms. There are two shorter (3.13 Å) and one longer (3.14 Å) Sc–Sc bond lengths. There are a spread of Sc–Co bond distances ranging from 2.77–3.09 Å. There are a spread of Sc–Al bond distances ranging from 3.00–3.08 Å. In the second Sc site, Sc is bonded in a 8-coordinate geometry to four Sc, seven Co, and five Al atoms. The Sc–Sc bond length is 2.82 Å. There are a spread of Sc–Co bond distances ranging from 2.89–3.03 Å. There are a spread of Sc–Al bond distances ranging from 2.89–3.07 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Sc and six Al atoms to form distorted CoSc6Al6 cuboctahedra that share corners with four equivalent CoSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al2Co4 cuboctahedra, edges with two equivalent CoSc6Al6 cuboctahedra, and faces with fourteen AlSc6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.51–2.61 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Sc, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.78 Å. Both Co–Al bond lengths are 2.45 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Sc, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Co, and two equivalent Al atoms to form distorted AlSc6Al2Co4 cuboctahedra that share corners with two equivalent CoSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al4Co2 cuboctahedra, edges with six equivalent AlSc6Al2Co4 cuboctahedra, faces with three equivalent CoSc6Al6 cuboctahedra, and faces with eight AlSc6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six Sc, two equivalent Co, and four Al atoms to form distorted AlSc6Al4Co2 cuboctahedra that share corners with eight AlSc6Al2Co4 cuboctahedra, edges with two equivalent AlSc6Al4Co2 cuboctahedra, faces with four equivalent CoSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Co4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.65 Å) Al–Al bond lengths.},
doi = {10.17188/1653107},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}