Materials Data on Sc3Al by Materials Project

Abstract

Sc3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Al atoms to form distorted ScSc8Al4 cuboctahedra that share corners with four equivalent AlSc12 cuboctahedra, corners with fourteen equivalent ScSc8Al4 cuboctahedra, edges with six equivalent AlSc12 cuboctahedra, edges with twelve equivalent ScSc8Al4 cuboctahedra, faces with four equivalent AlSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Al4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.07–3.25 Å. There are two shorter (3.08 Å) and two longer (3.16 Å) Sc–Al bond lengths. Al is bonded to twelve equivalent Sc atoms to form AlSc12 cuboctahedra that share corners with six equivalent AlSc12 cuboctahedra, corners with twelve equivalent ScSc8Al4 cuboctahedra, edges with eighteen equivalent ScSc8Al4 cuboctahedra, faces with eight equivalent AlSc12 cuboctahedra, and faces with twelve equivalent ScSc8Al4 cuboctahedra.