Zr2NiAl3 crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Ni(1), and nine equivalent Al(1) atoms. Ni(1) is bonded to six equivalent Zr(1) and six equivalent Al(1) atoms to form NiZr6Al6 cuboctahedra that share corners with six equivalent Ni(1)Zr6Al6 cuboctahedra, corners with twelve equivalent Al(1)Zr6Al4Ni2 cuboctahedra, edges with six equivalent Ni(1)Zr6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Zr6Al4Ni2 cuboctahedra. Al(1) is bonded to six equivalent Zr(1), two equivalent Ni(1), and four equivalent Al(1) atoms to form distorted AlZr6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(1)Zr6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Zr6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Zr6Al4Ni2 cuboctahedra, faces with six equivalent Ni(1)Zr6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Zr6Al4Ni2 cuboctahedra.
Zr2NiAl3 crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Ni(1), and nine equivalent Al(1) atoms. There is one shorter (3.13 Å) and three longer (3.20 Å) Zr(1)-Zr(1) bond lengths. All Zr(1)-Ni(1) bond lengths are 3.08 Å. There are three shorter (2.98 Å) and six longer (3.06 Å) Zr(1)-Al(1) bond lengths. Ni(1) is bonded to six equivalent Zr(1) and six equivalent Al(1) atoms to form NiZr6Al6 cuboctahedra that share corners with six equivalent Ni(1)Zr6Al6 cuboctahedra, corners with twelve equivalent Al(1)Zr6Al4Ni2 cuboctahedra, edges with six equivalent Ni(1)Zr6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Zr6Al4Ni2 cuboctahedra. All Ni(1)-Al(1) bond lengths are 2.56 Å. Al(1) is bonded to six equivalent Zr(1), two equivalent Ni(1), and four equivalent Al(1) atoms to form distorted AlZr6Al4Ni2 cuboctahedra that share corners with four equivalent Ni(1)Zr6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Zr6Al4Ni2 cuboctahedra, edges with six equivalent Al(1)Zr6Al4Ni2 cuboctahedra, faces with six equivalent Ni(1)Zr6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Zr6Al4Ni2 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.64 Å.