ZrSiAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal I-4m2 space group. Zr(1) is bonded to four equivalent Al(1), four equivalent Al(2), and four equivalent Si(1) atoms to form ZrAl8Si4 cuboctahedra that share corners with four equivalent Zr(1)Al8Si4 cuboctahedra, corners with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Al(2)Zr4Al4Si4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Zr(1), four equivalent Al(2), and four equivalent Si(1) atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, corners with eight equivalent Si(1)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, and faces with six equivalent Si(1)Zr4Al8 cuboctahedra. In the second Al site, Al(2) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Si(1) atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, corners with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Zr(1)Al8Si4 cuboctahedra. Si(1) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(2) atoms to form SiZr4Al8 cuboctahedra that share corners with four equivalent Si(1)Zr4Al8 cuboctahedra, corners with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Al(1)Zr4Al4Si4 cuboctahedra.
ZrSiAl2 is beta Cu3Ti-derived structured and crystallizes in the tetragonal I-4m2 space group. Zr(1) is bonded to four equivalent Al(1), four equivalent Al(2), and four equivalent Si(1) atoms to form ZrAl8Si4 cuboctahedra that share corners with four equivalent Zr(1)Al8Si4 cuboctahedra, corners with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Al(2)Zr4Al4Si4 cuboctahedra. All Zr(1)-Al(1) bond lengths are 2.93 Å. All Zr(1)-Al(2) bond lengths are 2.77 Å. All Zr(1)-Si(1) bond lengths are 2.93 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent Zr(1), four equivalent Al(2), and four equivalent Si(1) atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, corners with eight equivalent Si(1)Zr4Al8 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, and faces with six equivalent Si(1)Zr4Al8 cuboctahedra. All Al(1)-Al(2) bond lengths are 2.93 Å. All Al(1)-Si(1) bond lengths are 2.77 Å. In the second Al site, Al(2) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Si(1) atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, corners with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Al(1)Zr4Al4Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Zr(1)Al8Si4 cuboctahedra. All Al(2)-Si(1) bond lengths are 2.93 Å. Si(1) is bonded to four equivalent Zr(1), four equivalent Al(1), and four equivalent Al(2) atoms to form SiZr4Al8 cuboctahedra that share corners with four equivalent Si(1)Zr4Al8 cuboctahedra, corners with eight equivalent Al(1)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Zr(1)Al8Si4 cuboctahedra, edges with eight equivalent Al(2)Zr4Al4Si4 cuboctahedra, edges with eight equivalent Si(1)Zr4Al8 cuboctahedra, faces with four equivalent Zr(1)Al8Si4 cuboctahedra, faces with four equivalent Al(2)Zr4Al4Si4 cuboctahedra, faces with four equivalent Si(1)Zr4Al8 cuboctahedra, and faces with six equivalent Al(1)Zr4Al4Si4 cuboctahedra.