Materials Data on Ac3V by Materials Project

Abstract

Ac3V is Uranium Silicide-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 V atoms to form distorted AcAc8V4 cuboctahedra that share corners with twelve equivalent AcAc8V4 cuboctahedra, edges with eight equivalent AcAc8V4 cuboctahedra, edges with eight equivalent VAc12 cuboctahedra, faces with four equivalent VAc12 cuboctahedra, and faces with ten equivalent AcAc8V4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.76 Å) Ac–Ac bond lengths. All Ac–V bond lengths are 3.76 Å. In the second Ac site, Ac is bonded in a distorted square co-planar geometry to eight equivalent Ac and four equivalent V atoms. All Ac–V bond lengths are 3.67 Å. V is bonded to twelve Ac atoms to form VAc12 cuboctahedra that share corners with four equivalent VAc12 cuboctahedra, edges with eight equivalent VAc12 cuboctahedra, edges with sixteen equivalent AcAc8V4 cuboctahedra, faces with four equivalent VAc12 cuboctahedra, and faces with eight equivalent AcAc8V4 cuboctahedra.