Materials Data on Ac3Sc by Materials Project

Abstract

Ac3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ac is bonded to eight equivalent Ac and four equivalent Sc atoms to form distorted AcAc8Sc4 cuboctahedra that share corners with four equivalent ScAc12 cuboctahedra, corners with fourteen equivalent AcAc8Sc4 cuboctahedra, edges with six equivalent ScAc12 cuboctahedra, edges with twelve equivalent AcAc8Sc4 cuboctahedra, faces with four equivalent ScAc12 cuboctahedra, and faces with sixteen equivalent AcAc8Sc4 cuboctahedra. There are a spread of Ac–Ac bond distances ranging from 3.75–3.98 Å. There are two shorter (3.76 Å) and two longer (3.86 Å) Ac–Sc bond lengths. Sc is bonded to twelve equivalent Ac atoms to form ScAc12 cuboctahedra that share corners with six equivalent ScAc12 cuboctahedra, corners with twelve equivalent AcAc8Sc4 cuboctahedra, edges with eighteen equivalent AcAc8Sc4 cuboctahedra, faces with eight equivalent ScAc12 cuboctahedra, and faces with twelve equivalent AcAc8Sc4 cuboctahedra.