Materials Data on Co21(B3Mo)2 by Materials Project

Abstract

Co21(MoB3)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 Co atoms. All Mo–Co bond lengths are 2.39 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.50 Å. In the second Co site, Co is bonded to one Mo and three equivalent B atoms to form a mixture of corner and edge-sharing CoB3Mo tetrahedra. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.08 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.