Materials Data on Ac3Yb by Materials Project

Abstract

Ac3Yb is Copper-derived 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 Yb atoms to form AcAc8Yb4 cuboctahedra that share corners with twelve equivalent AcAc8Yb4 cuboctahedra, edges with eight equivalent YbAc12 cuboctahedra, edges with sixteen AcAc8Yb4 cuboctahedra, faces with four equivalent YbAc12 cuboctahedra, and faces with fourteen AcAc8Yb4 cuboctahedra. There are four shorter (3.93 Å) and four longer (3.96 Å) Ac–Ac bond lengths. All Ac–Yb bond lengths are 3.96 Å. In the second Ac site, Ac is bonded to eight equivalent Ac and four equivalent Yb atoms to form AcAc8Yb4 cuboctahedra that share corners with four equivalent AcAc8Yb4 cuboctahedra, corners with eight equivalent YbAc12 cuboctahedra, edges with twenty-four AcAc8Yb4 cuboctahedra, faces with six equivalent YbAc12 cuboctahedra, and faces with twelve AcAc8Yb4 cuboctahedra. All Ac–Yb bond lengths are 3.93 Å. Yb is bonded to twelve Ac atoms to form YbAc12 cuboctahedra that share corners with four equivalent YbAc12 cuboctahedra, corners with eight equivalent AcAc8Yb4 cuboctahedra, edges with eight equivalent YbAc12 cuboctahedra, edges with sixteen equivalent AcAc8Yb4 cuboctahedra, faces with four equivalent YbAc12 cuboctahedra, and faces with fourteen AcAc8Yb4 cuboctahedra.