Materials Data on NbAu4 by Materials Project

Abstract

NbAu4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nb4+ is bonded in a hexagonal planar geometry to six equivalent Au1- atoms. All Nb–Au bond lengths are 2.91 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to three equivalent Nb4+ and three equivalent Au1- atoms to form a mixture of distorted edge and corner-sharing AuNb3Au3 cuboctahedra. All Au–Au bond lengths are 2.98 Å. In the second Au1- site, Au1- is bonded to twelve Au1- atoms to form AuAu12 cuboctahedra that share corners with fifteen AuNb3Au3 cuboctahedra, edges with twenty-one AuNb3Au3 cuboctahedra, and faces with twelve equivalent AuAu12 cuboctahedra. There are six shorter (2.94 Å) and three longer (2.96 Å) Au–Au bond lengths.