Materials Data on Fe23B6 by Materials Project
Fe23B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. All Fe–Fe bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All Fe–Fe bond lengths are 2.41 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. Both Fe–B bond lengths are 2.13 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent B atoms. All Fe–B bond lengths are 2.10 Å. B is bonded in a 8-coordinate geometry to eight Fe atoms.