Materials Data on Sc3Bi by Materials Project

Abstract

Sc3Bi is Uranium Silicide-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 Bi atoms to form distorted ScSc8Bi4 cuboctahedra that share corners with four equivalent BiSc12 cuboctahedra, corners with fourteen equivalent ScSc8Bi4 cuboctahedra, edges with six equivalent BiSc12 cuboctahedra, edges with twelve equivalent ScSc8Bi4 cuboctahedra, faces with four equivalent BiSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Bi4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.19–3.30 Å. There are two shorter (3.21 Å) and two longer (3.26 Å) Sc–Bi bond lengths. Bi is bonded to twelve equivalent Sc atoms to form BiSc12 cuboctahedra that share corners with six equivalent BiSc12 cuboctahedra, corners with twelve equivalent ScSc8Bi4 cuboctahedra, edges with eighteen equivalent ScSc8Bi4 cuboctahedra, faces with eight equivalent BiSc12 cuboctahedra, and faces with twelve equivalent ScSc8Bi4 cuboctahedra.