Materials Data on Mn20(MoC2)3 by Materials Project

Abstract

Mn20(MoC2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a cuboctahedral geometry to twelve equivalent Mn atoms. All Mo–Mn bond lengths are 2.53 Å. In the second Mo site, Mo is bonded in a distorted tetrahedral geometry to four equivalent Mn atoms. All Mo–Mn bond lengths are 2.44 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing MnMoC3 tetrahedra. All Mn–C bond lengths are 2.09 Å. In the second Mn site, Mn is bonded in a distorted bent 150 degrees geometry to one Mo and two equivalent C atoms. Both Mn–C bond lengths are 2.09 Å. C is bonded in a 8-coordinate geometry to eight Mn atoms.