Materials Data on TiAl3 by Materials Project

Abstract

Al3Ti is Magnesium-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti is bonded to two equivalent Ti and ten Al atoms to form TiTi2Al10 cuboctahedra that share corners with eight equivalent AlTi4Al8 cuboctahedra, corners with ten equivalent TiTi2Al10 cuboctahedra, edges with two equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with four equivalent TiTi2Al10 cuboctahedra, and faces with sixteen AlTi4Al8 cuboctahedra. Both Ti–Ti bond lengths are 2.84 Å. There are a spread of Ti–Al bond distances ranging from 2.83–2.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with eight equivalent TiTi2Al10 cuboctahedra, corners with ten equivalent AlTi4Al8 cuboctahedra, edges with four equivalent TiTi2Al10 cuboctahedra, edges with fourteen AlTi4Al8 cuboctahedra, faces with four equivalent TiTi2Al10 cuboctahedra, and faces with sixteen AlTi4Al8 cuboctahedra. There are two shorter (2.84 Å) and six longer (2.86 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with eighteen AlTi4Al8 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with ten AlTi4Al8 cuboctahedra, faces with four equivalent TiTi2Al10 cuboctahedra, and faces with sixteen AlTi4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.85 Å. In the third Al site, Al is bonded to two equivalent Ti and ten Al atoms to form AlTi2Al10 cuboctahedra that share corners with eighteen AlTi4Al8 cuboctahedra, edges with four equivalent TiTi2Al10 cuboctahedra, edges with fourteen AlTi4Al8 cuboctahedra, faces with eight equivalent TiTi2Al10 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. Both Al–Al bond lengths are 2.84 Å.