Ti2ZrAl is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded to two equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Al(1), and two equivalent Al(2) atoms to form ZrZr2Ti6Al4 cuboctahedra that share corners with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with four equivalent Al(1)Zr4Ti8 cuboctahedra, corners with ten equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with two equivalent Al(1)Zr4Ti8 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Al(2)Zr4Ti8 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, and faces with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Zr(1), four equivalent Ti(2), two equivalent Al(1), and two equivalent Al(2) atoms to form TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent Al(1)Zr4Ti8 cuboctahedra, corners with six equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Al(1)Zr4Ti8 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Al(2)Zr4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Ti(3)Zr4Ti4Al4 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted TiZr2Ti6Al4 cuboctahedra that share corners with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with four equivalent Al(2)Zr4Ti8 cuboctahedra, corners with ten equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with two equivalent Al(2)Zr4Ti8 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra. In the third Ti site, Ti(3) is bonded to four equivalent Zr(1), four equivalent Ti(2), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent Al(2)Zr4Ti8 cuboctahedra, corners with six equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Al(2)Zr4Ti8 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Al(1)Zr4Ti8 cuboctahedra, edges with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Ti(1)Zr4Ti4Al4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form AlZr4Ti8 cuboctahedra that share corners with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with six equivalent Al(1)Zr4Ti8 cuboctahedra, corners with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Al(2)Zr4Ti8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form AlZr4Ti8 cuboctahedra that share corners with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with six equivalent Al(2)Zr4Ti8 cuboctahedra, corners with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Al(1)Zr4Ti8 cuboctahedra.
Ti2ZrAl is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded to two equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Al(1), and two equivalent Al(2) atoms to form ZrZr2Ti6Al4 cuboctahedra that share corners with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with four equivalent Al(1)Zr4Ti8 cuboctahedra, corners with ten equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with two equivalent Al(1)Zr4Ti8 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Al(2)Zr4Ti8 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, and faces with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra. There is one shorter (2.96 Å) and one longer (2.98 Å) Zr(1)-Zr(1) bond length. There is one shorter (2.93 Å) and one longer (3.00 Å) Zr(1)-Ti(1) bond length. Both Zr(1)-Ti(2) bond lengths are 2.99 Å. Both Zr(1)-Ti(3) bond lengths are 2.97 Å. There is one shorter (2.96 Å) and one longer (2.97 Å) Zr(1)-Al(1) bond length. Both Zr(1)-Al(2) bond lengths are 2.95 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Zr(1), four equivalent Ti(2), two equivalent Al(1), and two equivalent Al(2) atoms to form TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent Al(1)Zr4Ti8 cuboctahedra, corners with six equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Al(1)Zr4Ti8 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Al(2)Zr4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Ti(3)Zr4Ti4Al4 cuboctahedra. All Ti(1)-Ti(2) bond lengths are 2.95 Å. Both Ti(1)-Al(1) bond lengths are 2.97 Å. Both Ti(1)-Al(2) bond lengths are 2.90 Å. In the second Ti site, Ti(2) is bonded to two equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted TiZr2Ti6Al4 cuboctahedra that share corners with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with four equivalent Al(2)Zr4Ti8 cuboctahedra, corners with ten equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with two equivalent Al(2)Zr4Ti8 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra. There is one shorter (2.91 Å) and one longer (3.02 Å) Ti(2)-Ti(2) bond length. There is one shorter (2.83 Å) and one longer (3.10 Å) Ti(2)-Ti(3) bond length. Both Ti(2)-Al(1) bond lengths are 2.91 Å. There is one shorter (2.88 Å) and one longer (3.05 Å) Ti(2)-Al(2) bond length. In the third Ti site, Ti(3) is bonded to four equivalent Zr(1), four equivalent Ti(2), two equivalent Al(1), and two equivalent Al(2) atoms to form distorted TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent Al(2)Zr4Ti8 cuboctahedra, corners with six equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Al(2)Zr4Ti8 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Al(1)Zr4Ti8 cuboctahedra, edges with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Ti(1)Zr4Ti4Al4 cuboctahedra. Both Ti(3)-Al(1) bond lengths are 2.90 Å. Both Ti(3)-Al(2) bond lengths are 2.97 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form AlZr4Ti8 cuboctahedra that share corners with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, corners with six equivalent Al(1)Zr4Ti8 cuboctahedra, corners with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(1)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Al(2)Zr4Ti8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Zr(1), two equivalent Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form AlZr4Ti8 cuboctahedra that share corners with four equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, corners with six equivalent Al(2)Zr4Ti8 cuboctahedra, corners with eight equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, edges with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, edges with four equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, edges with eight equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with two equivalent Ti(1)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Ti(3)Zr4Ti4Al4 cuboctahedra, faces with two equivalent Al(2)Zr4Ti8 cuboctahedra, faces with four equivalent Zr(1)Zr2Ti6Al4 cuboctahedra, faces with four equivalent Ti(2)Zr2Ti6Al4 cuboctahedra, and faces with six equivalent Al(1)Zr4Ti8 cuboctahedra.