Materials Data on Cr21(MoC3)2 by Materials Project

Abstract

Cr21(MoC3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Mo–Cr bond lengths are 2.47 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All Cr–Cr bond lengths are 2.54 Å. In the second Cr site, Cr is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing CrMoC3 tetrahedra. All Cr–C bond lengths are 2.09 Å. In the third Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two equivalent C atoms. Both Cr–C bond lengths are 2.13 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.