Materials Data on Sc3Tl by Materials Project

Abstract

Sc3Tl 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 Tl atoms to form ScSc8Tl4 cuboctahedra that share corners with four equivalent TlSc12 cuboctahedra, corners with fourteen equivalent ScSc8Tl4 cuboctahedra, edges with six equivalent TlSc12 cuboctahedra, edges with twelve equivalent ScSc8Tl4 cuboctahedra, faces with four equivalent TlSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Tl4 cuboctahedra. There are two shorter (3.19 Å) and six longer (3.24 Å) Sc–Sc bond lengths. All Sc–Tl bond lengths are 3.22 Å. Tl is bonded to twelve equivalent Sc atoms to form TlSc12 cuboctahedra that share corners with six equivalent TlSc12 cuboctahedra, corners with twelve equivalent ScSc8Tl4 cuboctahedra, edges with eighteen equivalent ScSc8Tl4 cuboctahedra, faces with eight equivalent TlSc12 cuboctahedra, and faces with twelve equivalent ScSc8Tl4 cuboctahedra.