Materials Data on ScAlCu by Materials Project

Abstract

AlCuSc crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cu, and seven Al atoms. There are a spread of Sc–Sc bond distances ranging from 3.15–3.30 Å. There are a spread of Sc–Cu bond distances ranging from 2.93–3.11 Å. There are five shorter (3.06 Å) and two longer (3.09 Å) Sc–Al bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cu, and five Al atoms. There are one shorter (3.08 Å) and two longer (3.19 Å) Sc–Sc bond lengths. There are a spread of Sc–Cu bond distances ranging from 3.02–3.05 Å. There are a spread of Sc–Al bond distances ranging from 2.98–3.08 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cu, and seven Al atoms. Both Sc–Sc bond lengths are 3.19 Å. There are a spread of Sc–Cu bond distances ranging from 2.93–3.11 Å. There are five shorter (3.06 Å) and two longer (3.09 Å) Sc–Al bond lengths. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cu, and five Al atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) Sc–Sc bond lengths. There are a spread of Sc–Cu bond distances ranging from 3.02–3.05 Å. There are a spread of Sc–Al bond distances ranging from 2.98–3.08 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cu, and five Al atoms. There are a spread of Sc–Cu bond distances ranging from 3.02–3.05 Å. There are a spread of Sc–Al bond distances ranging from 2.98–3.08 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Sc and six Al atoms to form distorted CuSc6Al6 cuboctahedra that share corners with four equivalent AlSc6Al2Cu4 cuboctahedra, corners with fourteen CuSc6Al6 cuboctahedra, edges with six CuSc6Al6 cuboctahedra, faces with four equivalent CuSc6Al2Cu4 cuboctahedra, and faces with fourteen AlSc6Al2Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.53–2.66 Å. In the second Cu site, Cu is bonded to six Sc, four Cu, and two equivalent Al atoms to form distorted CuSc6Al2Cu4 cuboctahedra that share corners with eight CuSc6Al6 cuboctahedra, corners with ten AlSc6Al2Cu4 cuboctahedra, edges with two equivalent CuSc6Al2Cu4 cuboctahedra, edges with four equivalent AlSc6Al4Cu2 cuboctahedra, faces with eight AlSc6Al2Cu4 cuboctahedra, and faces with ten CuSc6Al6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.71 Å. Both Cu–Al bond lengths are 2.53 Å. In the third Cu site, Cu is bonded to six Sc, four equivalent Cu, and two equivalent Al atoms to form distorted CuSc6Al2Cu4 cuboctahedra that share corners with six CuSc6Al6 cuboctahedra, corners with twelve AlSc6Al2Cu4 cuboctahedra, edges with six CuSc6Al6 cuboctahedra, faces with eight equivalent CuSc6Al2Cu4 cuboctahedra, and faces with ten AlSc6Al2Cu4 cuboctahedra. Both Cu–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Cu, and two equivalent Al atoms to form distorted AlSc6Al2Cu4 cuboctahedra that share corners with four equivalent AlSc6Al4Cu2 cuboctahedra, corners with eight CuSc6Al6 cuboctahedra, edges with six equivalent AlSc6Al2Cu4 cuboctahedra, faces with eight AlSc6Al2Cu4 cuboctahedra, and faces with twelve CuSc6Al6 cuboctahedra. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six Sc, two equivalent Cu, and four Al atoms to form distorted AlSc6Al4Cu2 cuboctahedra that share corners with eight AlSc6Al2Cu4 cuboctahedra, corners with ten CuSc6Al2Cu4 cuboctahedra, edges with two equivalent AlSc6Al4Cu2 cuboctahedra, edges with four equivalent CuSc6Al2Cu4 cuboctahedra, faces with eight CuSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Cu4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.71 Å) Al–Al bond lengths.