Al5Ti3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ti(2), two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), and four equivalent Al(4) atoms to form TiTi2Al10 cuboctahedra that share corners with twelve equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Ti(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(3)Ti4Al8 cuboctahedra, edges with four equivalent Al(1)Ti8Al4 cuboctahedra, edges with eight equivalent Al(4)Ti6Al6 cuboctahedra, faces with two equivalent Ti(2)Ti4Al8 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with two equivalent Al(3)Ti4Al8 cuboctahedra, faces with two equivalent Al(1)Ti8Al4 cuboctahedra, faces with four equivalent Al(4)Ti6Al6 cuboctahedra, and faces with six equivalent Ti(1)Ti2Al10 cuboctahedra. In the second Ti site, Ti(2) is bonded to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(4) atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent Ti(2)Ti4Al8 cuboctahedra, corners with eight equivalent Al(3)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(4)Ti6Al6 cuboctahedra, faces with two equivalent Al(3)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Ti(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(4)Ti6Al6 cuboctahedra, and faces with four equivalent Al(1)Ti8Al4 cuboctahedra. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Al(4) atoms to form AlTi8Al4 cuboctahedra that share corners with four equivalent Al(1)Ti8Al4 cuboctahedra, corners with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Al(3)Ti4Al8 cuboctahedra, edges with eight equivalent Al(4)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Ti(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(4)Ti6Al6 cuboctahedra, and faces with four equivalent Al(1)Ti8Al4 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Ti(1), four equivalent Al(3), and four equivalent Al(4) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Al(1)Ti8Al4 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Ti(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(4)Ti6Al6 cuboctahedra, faces with two equivalent Al(1)Ti8Al4 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(3)Ti4Al8 cuboctahedra, and faces with four equivalent Al(4)Ti6Al6 cuboctahedra. In the third Al site, Al(3) is bonded to four equivalent Ti(1), four equivalent Al(2), and four equivalent Al(4) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(3)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Al(4)Ti6Al6 cuboctahedra, edges with eight equivalent Al(1)Ti8Al4 cuboctahedra, faces with two equivalent Ti(2)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(3)Ti4Al8 cuboctahedra, and faces with four equivalent Al(4)Ti6Al6 cuboctahedra. In the fourth Al site, Al(4) is bonded to two equivalent Ti(2), four equivalent Ti(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlTi6Al6 cuboctahedra that share corners with twelve equivalent Al(4)Ti6Al6 cuboctahedra, edges with four equivalent Ti(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(3)Ti4Al8 cuboctahedra, edges with four equivalent Al(1)Ti8Al4 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, faces with two equivalent Ti(2)Ti4Al8 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with two equivalent Al(3)Ti4Al8 cuboctahedra, faces with two equivalent Al(1)Ti8Al4 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, and faces with six equivalent Al(4)Ti6Al6 cuboctahedra.
Al5Ti3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ti(2), two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), and four equivalent Al(4) atoms to form TiTi2Al10 cuboctahedra that share corners with twelve equivalent Ti(1)Ti2Al10 cuboctahedra, edges with four equivalent Ti(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(3)Ti4Al8 cuboctahedra, edges with four equivalent Al(1)Ti8Al4 cuboctahedra, edges with eight equivalent Al(4)Ti6Al6 cuboctahedra, faces with two equivalent Ti(2)Ti4Al8 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with two equivalent Al(3)Ti4Al8 cuboctahedra, faces with two equivalent Al(1)Ti8Al4 cuboctahedra, faces with four equivalent Al(4)Ti6Al6 cuboctahedra, and faces with six equivalent Ti(1)Ti2Al10 cuboctahedra. Both Ti(1)-Ti(2) bond lengths are 2.90 Å. Both Ti(1)-Al(1) bond lengths are 2.94 Å. Both Ti(1)-Al(2) bond lengths are 2.76 Å. Both Ti(1)-Al(3) bond lengths are 2.72 Å. All Ti(1)-Al(4) bond lengths are 2.80 Å. In the second Ti site, Ti(2) is bonded to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(4) atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent Ti(2)Ti4Al8 cuboctahedra, corners with eight equivalent Al(3)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(4)Ti6Al6 cuboctahedra, faces with two equivalent Al(3)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Ti(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(4)Ti6Al6 cuboctahedra, and faces with four equivalent Al(1)Ti8Al4 cuboctahedra. All Ti(2)-Al(1) bond lengths are 2.80 Å. All Ti(2)-Al(4) bond lengths are 2.80 Å. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Al(4) atoms to form AlTi8Al4 cuboctahedra that share corners with four equivalent Al(1)Ti8Al4 cuboctahedra, corners with eight equivalent Al(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Al(3)Ti4Al8 cuboctahedra, edges with eight equivalent Al(4)Ti6Al6 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Ti(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(4)Ti6Al6 cuboctahedra, and faces with four equivalent Al(1)Ti8Al4 cuboctahedra. All Al(1)-Al(4) bond lengths are 2.76 Å. In the second Al site, Al(2) is bonded to four equivalent Ti(1), four equivalent Al(3), and four equivalent Al(4) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(2)Ti4Al8 cuboctahedra, corners with eight equivalent Al(1)Ti8Al4 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Ti(2)Ti4Al8 cuboctahedra, edges with eight equivalent Al(4)Ti6Al6 cuboctahedra, faces with two equivalent Al(1)Ti8Al4 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(3)Ti4Al8 cuboctahedra, and faces with four equivalent Al(4)Ti6Al6 cuboctahedra. All Al(2)-Al(3) bond lengths are 2.80 Å. All Al(2)-Al(4) bond lengths are 2.85 Å. In the third Al site, Al(3) is bonded to four equivalent Ti(1), four equivalent Al(2), and four equivalent Al(4) atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent Al(3)Ti4Al8 cuboctahedra, corners with eight equivalent Ti(2)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, edges with eight equivalent Al(4)Ti6Al6 cuboctahedra, edges with eight equivalent Al(1)Ti8Al4 cuboctahedra, faces with two equivalent Ti(2)Ti4Al8 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, faces with four equivalent Al(2)Ti4Al8 cuboctahedra, faces with four equivalent Al(3)Ti4Al8 cuboctahedra, and faces with four equivalent Al(4)Ti6Al6 cuboctahedra. All Al(3)-Al(4) bond lengths are 2.89 Å. In the fourth Al site, Al(4) is bonded to two equivalent Ti(2), four equivalent Ti(1), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form AlTi6Al6 cuboctahedra that share corners with twelve equivalent Al(4)Ti6Al6 cuboctahedra, edges with four equivalent Ti(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(2)Ti4Al8 cuboctahedra, edges with four equivalent Al(3)Ti4Al8 cuboctahedra, edges with four equivalent Al(1)Ti8Al4 cuboctahedra, edges with eight equivalent Ti(1)Ti2Al10 cuboctahedra, faces with two equivalent Ti(2)Ti4Al8 cuboctahedra, faces with two equivalent Al(2)Ti4Al8 cuboctahedra, faces with two equivalent Al(3)Ti4Al8 cuboctahedra, faces with two equivalent Al(1)Ti8Al4 cuboctahedra, faces with four equivalent Ti(1)Ti2Al10 cuboctahedra, and faces with six equivalent Al(4)Ti6Al6 cuboctahedra.