Materials Data on Ti3Ag by Materials Project

Abstract

AgTi3 is Uranium Silicide structured and 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 equivalent Ti and four equivalent Ag atoms to form distorted TiTi8Ag4 cuboctahedra that share corners with twelve equivalent TiTi8Ag4 cuboctahedra, edges with eight equivalent AgTi12 cuboctahedra, edges with sixteen equivalent TiTi8Ag4 cuboctahedra, faces with four equivalent AgTi12 cuboctahedra, and faces with fourteen TiTi8Ag4 cuboctahedra. All Ti–Ti bond lengths are 2.90 Å. All Ti–Ag bond lengths are 2.90 Å. In the second Ti site, Ti is bonded to eight Ti and four equivalent Ag atoms to form TiTi8Ag4 cuboctahedra that share corners with twelve equivalent TiTi8Ag4 cuboctahedra, edges with eight equivalent AgTi12 cuboctahedra, edges with sixteen TiTi8Ag4 cuboctahedra, faces with four equivalent AgTi12 cuboctahedra, and faces with fourteen TiTi8Ag4 cuboctahedra. All Ti–Ti bond lengths are 2.90 Å. All Ti–Ag bond lengths are 2.90 Å. Ag is bonded to twelve Ti atoms to form AgTi12 cuboctahedra that share corners with twelve equivalent AgTi12 cuboctahedra, edges with twenty-four TiTi8Ag4 cuboctahedra, faces with six equivalent AgTi12 cuboctahedra, and faces with twelve TiTi8Ag4 cuboctahedra.