Fe23C6 crystallizes in the cubic Fm-3m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a cuboctahedral geometry to twelve equivalent Fe(4) atoms. In the second Fe site, Fe(2) is bonded in a distorted tetrahedral geometry to four equivalent Fe(3) atoms. In the third Fe site, Fe(3) is bonded in a trigonal non-coplanar geometry to one Fe(2) and three equivalent C(1) atoms. In the fourth Fe site, Fe(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and two equivalent C(1) atoms. C(1) is bonded in a 8-coordinate geometry to four equivalent Fe(3) and four equivalent Fe(4) atoms.
Fe23C6 crystallizes in the cubic Fm-3m space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a cuboctahedral geometry to twelve equivalent Fe(4) atoms. All Fe(1)-Fe(4) bond lengths are 2.50 Å. In the second Fe site, Fe(2) is bonded in a distorted tetrahedral geometry to four equivalent Fe(3) atoms. All Fe(2)-Fe(3) bond lengths are 2.42 Å. In the third Fe site, Fe(3) is bonded in a trigonal non-coplanar geometry to one Fe(2) and three equivalent C(1) atoms. All Fe(3)-C(1) bond lengths are 2.05 Å. In the fourth Fe site, Fe(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and two equivalent C(1) atoms. Both Fe(4)-C(1) bond lengths are 2.10 Å. C(1) is bonded in a 8-coordinate geometry to four equivalent Fe(3) and four equivalent Fe(4) atoms.