Fe8N crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Fe(3) atoms. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one N(1) atom. In the third Fe site, Fe(3) is bonded in a single-bond geometry to four equivalent Fe(1) and one N(1) atom. N(1) is bonded in an octahedral geometry to two equivalent Fe(2) and four equivalent Fe(3) atoms.
Fe8N crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Fe(3) atoms. All Fe(1)-Fe(3) bond lengths are 2.54 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one N(1) atom. The Fe(2)-N(1) bond length is 1.85 Å. In the third Fe site, Fe(3) is bonded in a single-bond geometry to four equivalent Fe(1) and one N(1) atom. The Fe(3)-N(1) bond length is 1.95 Å. N(1) is bonded in an octahedral geometry to two equivalent Fe(2) and four equivalent Fe(3) atoms.