Materials Data on TiAu3 by Materials Project

Abstract

Au3Ti is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti3+ is bonded to twelve Au1- atoms to form TiAu12 cuboctahedra that share corners with four equivalent TiAu12 cuboctahedra, corners with eight equivalent AuTi4Au8 cuboctahedra, edges with eight equivalent TiAu12 cuboctahedra, faces with four equivalent TiAu12 cuboctahedra, and faces with six equivalent AuTi4Au8 cuboctahedra. There are eight shorter (2.88 Å) and four longer (3.00 Å) Ti–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Ti3+ and four equivalent Au1- atoms. All Au–Au bond lengths are 2.88 Å. In the second Au1- site, Au1- is bonded to four equivalent Ti3+ and eight equivalent Au1- atoms to form distorted AuTi4Au8 cuboctahedra that share corners with four equivalent AuTi4Au8 cuboctahedra, corners with eight equivalent TiAu12 cuboctahedra, edges with eight equivalent AuTi4Au8 cuboctahedra, faces with four equivalent AuTi4Au8 cuboctahedra, and faces with six equivalent TiAu12 cuboctahedra.