Fe3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to eight equivalent Fe(2) and six equivalent Al(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(1) and four equivalent Al(1) atoms. Al(1) is bonded in a distorted body-centered cubic geometry to six equivalent Fe(1) and eight equivalent Fe(2) atoms.
Fe3Al is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to eight equivalent Fe(2) and six equivalent Al(1) atoms. All Fe(1)-Fe(2) bond lengths are 2.50 Å. All Fe(1)-Al(1) bond lengths are 2.89 Å. In the second Fe site, Fe(2) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(1) and four equivalent Al(1) atoms. All Fe(2)-Al(1) bond lengths are 2.50 Å. Al(1) is bonded in a distorted body-centered cubic geometry to six equivalent Fe(1) and eight equivalent Fe(2) atoms.