Materials Data on Ac3Lu by Materials Project

Abstract

Ac3Lu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ac sites. In the first Ac site, Ac is bonded to eight Ac and four equivalent Lu atoms to form AcAc8Lu4 cuboctahedra that share corners with twelve equivalent AcAc8Lu4 cuboctahedra, edges with eight equivalent LuAc12 cuboctahedra, edges with sixteen AcAc8Lu4 cuboctahedra, faces with four equivalent LuAc12 cuboctahedra, and faces with fourteen AcAc8Lu4 cuboctahedra. All Ac–Ac bond lengths are 3.87 Å. All Ac–Lu bond lengths are 3.87 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Lu atoms to form AcAc8Lu4 cuboctahedra that share corners with four equivalent AcAc8Lu4 cuboctahedra, corners with eight equivalent LuAc12 cuboctahedra, edges with twenty-four AcAc8Lu4 cuboctahedra, faces with six equivalent LuAc12 cuboctahedra, and faces with twelve AcAc8Lu4 cuboctahedra. All Ac–Lu bond lengths are 3.87 Å. Lu is bonded to twelve Ac atoms to form LuAc12 cuboctahedra that share corners with four equivalent LuAc12 cuboctahedra, corners with eight equivalent AcAc8Lu4 cuboctahedra, edges with eight equivalent LuAc12 cuboctahedra, edges with sixteen equivalent AcAc8Lu4 cuboctahedra, faces with four equivalent LuAc12 cuboctahedra, and faces with fourteen AcAc8Lu4 cuboctahedra.