Fe3Si 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 distorted body-centered cubic geometry to four equivalent Fe(2) and four equivalent Si(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Fe(1) and six equivalent Si(1) atoms. Si(1) is bonded in a distorted body-centered cubic geometry to six equivalent Fe(2) and eight equivalent Fe(1) atoms.
Fe3Si 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 distorted body-centered cubic geometry to four equivalent Fe(2) and four equivalent Si(1) atoms. All Fe(1)-Fe(2) bond lengths are 2.44 Å. All Fe(1)-Si(1) bond lengths are 2.44 Å. In the second Fe site, Fe(2) is bonded in a distorted body-centered cubic geometry to eight equivalent Fe(1) and six equivalent Si(1) atoms. All Fe(2)-Si(1) bond lengths are 2.81 Å. Si(1) is bonded in a distorted body-centered cubic geometry to six equivalent Fe(2) and eight equivalent Fe(1) atoms.