Materials Data on InAu3 by Materials Project

Abstract

Au3In is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight equivalent Au1- and four equivalent In3+ atoms. There are four shorter (2.97 Å) and four longer (3.07 Å) Au–Au bond lengths. There are two shorter (2.92 Å) and two longer (3.02 Å) Au–In bond lengths. In the second Au1- site, Au1- is bonded to eight Au1- and four equivalent In3+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten equivalent AuIn4Au8 cuboctahedra, edges with six equivalent AuIn4Au8 cuboctahedra, edges with six equivalent InAu12 cuboctahedra, faces with four equivalent InAu12 cuboctahedra, and faces with twelve equivalent AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.90–3.02 Å. There are a spread of Au–In bond distances ranging from 2.96–3.09 Å. In3+ is bonded to twelve Au1- atoms to form InAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight equivalent AuIn4Au8 cuboctahedra, edges with six equivalent InAu12 cuboctahedra, edges with twelve equivalent AuIn4Au8 cuboctahedra, faces with six equivalent InAu12 cuboctahedra, and faces with eight equivalent AuIn4Au8 cuboctahedra.