Materials Data on CdAu3 by Materials Project

Abstract

Au3Cd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au sites. In the first Au site, Au is bonded to eight Au and four equivalent Cd atoms to form distorted AuCd4Au8 cuboctahedra that share corners with twelve equivalent AuCd4Au8 cuboctahedra, edges with eight equivalent AuCd4Au8 cuboctahedra, edges with eight equivalent CdAu12 cuboctahedra, faces with four equivalent CdAu12 cuboctahedra, and faces with ten equivalent AuCd4Au8 cuboctahedra. There are four shorter (2.94 Å) and four longer (3.00 Å) Au–Au bond lengths. All Au–Cd bond lengths are 3.00 Å. In the second Au site, Au is bonded in a distorted square co-planar geometry to eight equivalent Au and four equivalent Cd atoms. All Au–Cd bond lengths are 2.94 Å. Cd is bonded to twelve Au atoms to form CdAu12 cuboctahedra that share corners with four equivalent CdAu12 cuboctahedra, edges with eight equivalent CdAu12 cuboctahedra, edges with sixteen equivalent AuCd4Au8 cuboctahedra, faces with four equivalent CdAu12 cuboctahedra, and faces with eight equivalent AuCd4Au8 cuboctahedra.