Materials Data on RuAu3 by Materials Project

Abstract

RuAu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ru3+ is bonded to twelve Au1- atoms to form RuAu12 cuboctahedra that share corners with four equivalent RuAu12 cuboctahedra, corners with eight equivalent AuRu4Au8 cuboctahedra, edges with eight equivalent RuAu12 cuboctahedra, edges with sixteen equivalent AuRu4Au8 cuboctahedra, faces with four equivalent RuAu12 cuboctahedra, and faces with fourteen AuRu4Au8 cuboctahedra. There are eight shorter (2.86 Å) and four longer (2.95 Å) Ru–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Ru3+ and eight Au1- atoms to form distorted AuRu4Au8 cuboctahedra that share corners with twelve equivalent AuRu4Au8 cuboctahedra, edges with eight equivalent RuAu12 cuboctahedra, edges with sixteen AuRu4Au8 cuboctahedra, faces with four equivalent RuAu12 cuboctahedra, and faces with fourteen AuRu4Au8 cuboctahedra. There are four shorter (2.86 Å) and four longer (2.95 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded to four equivalent Ru3+ and eight equivalent Au1- atoms to form AuRu4Au8 cuboctahedra that share corners with four equivalent AuRu4Au8 cuboctahedra, corners with eight equivalent RuAu12 cuboctahedra, edges with twenty-four AuRu4Au8 cuboctahedra, faces with six equivalent RuAu12 cuboctahedra, and faces with twelve AuRu4Au8 cuboctahedra.