Materials Data on Ti3Al by Materials Project

Abstract

Ti3Al is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent TiTi12 cuboctahedra, corners with twelve equivalent AlTi6Al6 cuboctahedra, edges with eighteen TiTi12 cuboctahedra, faces with two equivalent AlTi6Al6 cuboctahedra, and faces with eighteen TiTi12 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.93 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to nine Ti and three equivalent Al atoms to form TiTi9Al3 cuboctahedra that share corners with eighteen equivalent TiTi9Al3 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with twelve TiTi12 cuboctahedra, faces with six equivalent AlTi6Al6 cuboctahedra, and faces with fourteen TiTi12 cuboctahedra. All Ti–Ti bond lengths are 2.93 Å. All Ti–Al bond lengths are 2.86 Å. Al is bonded to six equivalent Ti and six equivalent Al atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with twelve equivalent TiTi12 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with twelve equivalent TiTi9Al3 cuboctahedra, faces with six equivalent AlTi6Al6 cuboctahedra, and faces with fourteen TiTi12 cuboctahedra. All Al–Al bond lengths are 2.93 Å.