Zr2CoAl3 crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Co(1), and nine equivalent Al(1) atoms. Co(1) is bonded to six equivalent Zr(1) and six equivalent Al(1) atoms to form CoZr6Al6 cuboctahedra that share corners with six equivalent Co(1)Zr6Al6 cuboctahedra, corners with twelve equivalent Al(1)Zr6Al4Co2 cuboctahedra, edges with six equivalent Co(1)Zr6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Zr6Al4Co2 cuboctahedra. Al(1) is bonded to six equivalent Zr(1), two equivalent Co(1), and four equivalent Al(1) atoms to form AlZr6Al4Co2 cuboctahedra that share corners with four equivalent Co(1)Zr6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Zr6Al4Co2 cuboctahedra, edges with six equivalent Al(1)Zr6Al4Co2 cuboctahedra, faces with six equivalent Co(1)Zr6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Zr6Al4Co2 cuboctahedra.
Zr2CoAl3 crystallizes in the trigonal R-3m space group. Zr(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1), three equivalent Co(1), and nine equivalent Al(1) atoms. All Zr(1)-Zr(1) bond lengths are 3.19 Å. All Zr(1)-Co(1) bond lengths are 3.07 Å. There are three shorter (3.01 Å) and six longer (3.07 Å) Zr(1)-Al(1) bond lengths. Co(1) is bonded to six equivalent Zr(1) and six equivalent Al(1) atoms to form CoZr6Al6 cuboctahedra that share corners with six equivalent Co(1)Zr6Al6 cuboctahedra, corners with twelve equivalent Al(1)Zr6Al4Co2 cuboctahedra, edges with six equivalent Co(1)Zr6Al6 cuboctahedra, and faces with eighteen equivalent Al(1)Zr6Al4Co2 cuboctahedra. All Co(1)-Al(1) bond lengths are 2.59 Å. Al(1) is bonded to six equivalent Zr(1), two equivalent Co(1), and four equivalent Al(1) atoms to form AlZr6Al4Co2 cuboctahedra that share corners with four equivalent Co(1)Zr6Al6 cuboctahedra, corners with fourteen equivalent Al(1)Zr6Al4Co2 cuboctahedra, edges with six equivalent Al(1)Zr6Al4Co2 cuboctahedra, faces with six equivalent Co(1)Zr6Al6 cuboctahedra, and faces with twelve equivalent Al(1)Zr6Al4Co2 cuboctahedra. All Al(1)-Al(1) bond lengths are 2.63 Å.