Materials Data on Fe21(MoC3)2 by Materials Project
Fe21Mo2C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All Mo–Fe bond lengths are 2.43 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the second Fe site, Fe is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing FeMoC3 tetrahedra. All Fe–C bond lengths are 2.04 Å. In the third Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. C is bonded in a 8-coordinate geometry to eight Fe atoms.