Materials Data on Bi3Au by Materials Project

Abstract

AuBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve Bi atoms to form AuBi12 cuboctahedra that share corners with four equivalent AuBi12 cuboctahedra, edges with eight equivalent AuBi12 cuboctahedra, edges with sixteen equivalent BiBi8Au4 cuboctahedra, faces with four equivalent AuBi12 cuboctahedra, and faces with eight equivalent BiBi8Au4 cuboctahedra. There are four shorter (3.36 Å) and eight longer (3.46 Å) Au–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Au and eight Bi atoms to form distorted BiBi8Au4 cuboctahedra that share corners with twelve equivalent BiBi8Au4 cuboctahedra, edges with eight equivalent AuBi12 cuboctahedra, edges with eight equivalent BiBi8Au4 cuboctahedra, faces with four equivalent AuBi12 cuboctahedra, and faces with ten equivalent BiBi8Au4 cuboctahedra. There are four shorter (3.36 Å) and four longer (3.46 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a distorted square co-planar geometry to four equivalent Au and eight equivalent Bi atoms.