Ni3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ni(2) and four equivalent Al(1) atoms. In the second Ni site, Ni(2) is bonded in a 14-coordinate geometry to eight equivalent Ni(1) and six equivalent Al(1) atoms. Al(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ni(2) and eight equivalent Ni(1) atoms.
Ni3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ni(2) and four equivalent Al(1) atoms. All Ni(1)-Ni(2) bond lengths are 2.43 Å. All Ni(1)-Al(1) bond lengths are 2.43 Å. In the second Ni site, Ni(2) is bonded in a 14-coordinate geometry to eight equivalent Ni(1) and six equivalent Al(1) atoms. All Ni(2)-Al(1) bond lengths are 2.80 Å. Al(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ni(2) and eight equivalent Ni(1) atoms.