Zr2Al crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 14-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), and six equivalent Al(1) atoms. In the second Zr site, Zr(2) is bonded to six equivalent Zr(1) and five equivalent Al(1) atoms to form a mixture of distorted corner and face-sharing ZrZr6Al5 trigonal bipyramids. Al(1) is bonded in a 11-coordinate geometry to five equivalent Zr(2) and six equivalent Zr(1) atoms.
Zr2Al crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 14-coordinate geometry to two equivalent Zr(1), six equivalent Zr(2), and six equivalent Al(1) atoms. Both Zr(1)-Zr(1) bond lengths are 2.97 Å. All Zr(1)-Zr(2) bond lengths are 3.19 Å. All Zr(1)-Al(1) bond lengths are 3.19 Å. In the second Zr site, Zr(2) is bonded to six equivalent Zr(1) and five equivalent Al(1) atoms to form a mixture of distorted corner and face-sharing ZrZr6Al5 trigonal bipyramids. There are three shorter (2.83 Å) and two longer (2.97 Å) Zr(2)-Al(1) bond lengths. Al(1) is bonded in a 11-coordinate geometry to five equivalent Zr(2) and six equivalent Zr(1) atoms.