Materials Data on Ti4CuAg by Materials Project

Abstract

Ti4AgCu crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Ag atoms to form distorted TiTi8Ag4 cuboctahedra that share corners with eight equivalent TiTi8Ag4 cuboctahedra, edges with four equivalent TiTi8Ag4 cuboctahedra, edges with eight equivalent AgTi8Ag4 cuboctahedra, faces with four equivalent AgTi8Ag4 cuboctahedra, and faces with nine equivalent TiTi8Ag4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.95 Å) Ti–Ti bond lengths. All Ti–Ag bond lengths are 2.92 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.71 Å. Ag is bonded to eight equivalent Ti and four equivalent Ag atoms to form distorted AgTi8Ag4 cuboctahedra that share corners with four equivalent AgTi8Ag4 cuboctahedra, edges with sixteen equivalent TiTi8Ag4 cuboctahedra, faces with eight equivalent TiTi8Ag4 cuboctahedra, and faces with eight equivalent AgTi8Ag4 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å. Cu is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.