Fe2VAl crystallizes in the cubic F-43m space group. V(1) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(2), six equivalent Fe(1), and four equivalent Al(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to six equivalent V(1), four equivalent Fe(2), and four equivalent Al(1) atoms. In the second Fe site, Fe(2) is bonded in a 14-coordinate geometry to four equivalent V(1), four equivalent Fe(1), and six equivalent Al(1) atoms. Al(1) is bonded in a 14-coordinate geometry to four equivalent V(1), four equivalent Fe(1), and six equivalent Fe(2) atoms.
Fe2VAl crystallizes in the cubic F-43m space group. V(1) is bonded in a distorted body-centered cubic geometry to four equivalent Fe(2), six equivalent Fe(1), and four equivalent Al(1) atoms. All V(1)-Fe(2) bond lengths are 2.53 Å. All V(1)-Fe(1) bond lengths are 2.93 Å. All V(1)-Al(1) bond lengths are 2.53 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 14-coordinate geometry to six equivalent V(1), four equivalent Fe(2), and four equivalent Al(1) atoms. All Fe(1)-Fe(2) bond lengths are 2.53 Å. All Fe(1)-Al(1) bond lengths are 2.53 Å. In the second Fe site, Fe(2) is bonded in a 14-coordinate geometry to four equivalent V(1), four equivalent Fe(1), and six equivalent Al(1) atoms. All Fe(2)-Al(1) bond lengths are 2.93 Å. Al(1) is bonded in a 14-coordinate geometry to four equivalent V(1), four equivalent Fe(1), and six equivalent Fe(2) atoms.