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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScAlNi2 by Materials Project

AlNi2Sc 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 Ni atoms. All Sc–Ni bond lengths are 2.62 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Al atoms. All Ni–Al bond lengths are 2.62 Å. Al is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAl2Ni by Materials Project

ScNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to three equivalent Ni atoms. There are one shorter (2.65 Å) and two longer (2.92 Å) Sc–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Al atoms. There are two shorter (2.43 Å) and four longer (2.49 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAlNi by Materials Project

ScNiAl 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 Ni, and seven Al atoms. All Sc–Sc bond lengths are 3.13 Å. There are three shorter (2.82 Å) and two longer (3.08 Å) Sc–Ni bond lengths. There are a spread of Sc–Al bond distances ranging from 2.99–3.07 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Ni, and five Al atoms. The Sc–Sc bond length is 2.86 Å. There are a spread of Sc–Ni bond distances ranging from 2.92–3.03 Å. There are a spread of Sc–Al bond distances ranging from 2.91–3.05 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sc and six Al atoms to form distorted NiSc6Al6 cuboctahedra that share corners with four equivalent AlSc6Al2Ni4 cuboctahedra, corners with six NiSc6Al6 cuboctahedra, edges with six NiSc6Al6 cuboctahedra, and faces with fourteen AlSc6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.51–2.61 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Sc, four Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.68 Å. Both Ni–Al bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to six Sc, four equivalent Ni, and two equivalent Al atoms to form distorted NiSc6Al2Ni4 cuboctahedra that share corners with six NiSc6Al6 cuboctahedra, corners with twelve AlSc6Al2Ni4 cuboctahedra, edges with six NiSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Ni, and two equivalent Al atoms to form distorted AlSc6Al2Ni4 cuboctahedra that share corners with four NiSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al4Ni2 cuboctahedra, edges with six equivalent AlSc6Al2Ni4 cuboctahedra, faces with six NiSc6Al6 cuboctahedra, and faces with eight AlSc6Al2Ni4 cuboctahedra. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded to six Sc, two equivalent Ni, and four Al atoms to form distorted AlSc6Al4Ni2 cuboctahedra that share corners with four equivalent NiSc6Al2Ni4 cuboctahedra, corners with eight AlSc6Al2Ni4 cuboctahedra, edges with two equivalent AlSc6Al4Ni2 cuboctahedra, faces with six NiSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Ni4 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.65 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Al16Ni7 by Materials Project

Sc6Ni7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ni and eight Al atoms. All Sc–Ni bond lengths are 3.09 Å. There are four shorter (2.86 Å) and four longer (3.02 Å) Sc–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted corner and face-sharing NiSc4Al8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.66 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ni–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc, three equivalent Ni, and six Al atoms. There are three shorter (2.71 Å) and three longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc, four Ni, and six Al atoms. All Al–Al bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗