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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScAlCo2 by Materials Project

Co2ScAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Sc–Co bond lengths are 2.59 Å. Co is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Al atoms. All Co–Al bond lengths are 2.59 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAlCo by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2AlCo3 by Materials Project

Sc2Co3Al is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc is bonded in a 9-coordinate geometry to four equivalent Sc, nine equivalent Co, and three equivalent Al atoms. There are one shorter (2.90 Å) and three longer (3.08 Å) Sc–Sc bond lengths. There are three shorter (2.77 Å) and six longer (2.93 Å) Sc–Co bond lengths. All Sc–Al bond lengths are 2.98 Å. Co is bonded to six equivalent Sc, four equivalent Co, and two equivalent Al atoms to form distorted CoSc6Al2Co4 cuboctahedra that share corners with four equivalent AlSc6Co6 cuboctahedra, corners with fourteen equivalent CoSc6Al2Co4 cuboctahedra, edges with six equivalent CoSc6Al2Co4 cuboctahedra, faces with six equivalent AlSc6Co6 cuboctahedra, and faces with twelve equivalent CoSc6Al2Co4 cuboctahedra. All Co–Co bond lengths are 2.55 Å. Both Co–Al bond lengths are 2.40 Å. Al is bonded to six equivalent Sc and six equivalent Co atoms to form distorted AlSc6Co6 cuboctahedra that share corners with six equivalent AlSc6Co6 cuboctahedra, corners with twelve equivalent CoSc6Al2Co4 cuboctahedra, edges with six equivalent AlSc6Co6 cuboctahedra, and faces with eighteen equivalent CoSc6Al2Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2(Al3Co)3 by Materials Project

Sc2(CoAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Sc–Al bond distances ranging from 2.88–3.02 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.42–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.45–2.56 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc, three Co, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.80 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sc, two equivalent Co, and two equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Sc, three Co, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sc, two equivalent Co, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗