Materials Data on TlAu3 by Materials Project

Abstract

Au3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to eight Au+0.33- and four equivalent Tl1+ atoms to form distorted AuTl4Au8 cuboctahedra that share corners with twelve equivalent AuTl4Au8 cuboctahedra, edges with eight equivalent AuTl4Au8 cuboctahedra, edges with eight equivalent TlAu12 cuboctahedra, faces with four equivalent TlAu12 cuboctahedra, and faces with ten equivalent AuTl4Au8 cuboctahedra. There are four shorter (2.97 Å) and four longer (3.11 Å) Au–Au bond lengths. All Au–Tl bond lengths are 3.11 Å. In the second Au+0.33- site, Au+0.33- is bonded in a square co-planar geometry to eight equivalent Au+0.33- and four equivalent Tl1+ atoms. All Au–Tl bond lengths are 2.97 Å. Tl1+ is bonded to twelve Au+0.33- atoms to form TlAu12 cuboctahedra that share corners with four equivalent TlAu12 cuboctahedra, edges with eight equivalent TlAu12 cuboctahedra, edges with sixteen equivalent AuTl4Au8 cuboctahedra, faces with four equivalent TlAu12 cuboctahedra, and faces with eight equivalent AuTl4Au8 cuboctahedra.