Materials Data on Ti3Al by Materials Project

Abstract

Ti3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Al atoms to form TiTi8Al4 cuboctahedra that share corners with four equivalent AlTi12 cuboctahedra, corners with fourteen equivalent TiTi8Al4 cuboctahedra, edges with six equivalent AlTi12 cuboctahedra, edges with twelve equivalent TiTi8Al4 cuboctahedra, faces with four equivalent AlTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Al4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–2.93 Å. There are two shorter (2.84 Å) and two longer (2.88 Å) Ti–Al bond lengths. Al is bonded to twelve equivalent Ti atoms to form AlTi12 cuboctahedra that share corners with six equivalent AlTi12 cuboctahedra, corners with twelve equivalent TiTi8Al4 cuboctahedra, edges with eighteen equivalent TiTi8Al4 cuboctahedra, faces with eight equivalent AlTi12 cuboctahedra, and faces with twelve equivalent TiTi8Al4 cuboctahedra.