Materials Data on MnCo21B6Mo by Materials Project

Abstract

MoMnCo21B6 crystallizes in the cubic F-43m 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. Mn is bonded in a tetrahedral geometry to four equivalent Co atoms. All Mn–Co bond lengths are 2.30 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. The Co–Co bond length is 2.49 Å. Both Co–B bond lengths are 2.08 Å. In the second Co site, Co is bonded to one Mo and three equivalent B atoms to form CoB3Mo tetrahedra that share corners with six equivalent CoB3Mo tetrahedra and edges with three equivalent CoMnB3 tetrahedra. All Co–B bond lengths are 2.06 Å. In the third Co site, Co is bonded to one Mn and three equivalent B atoms to form CoMnB3 tetrahedra that share corners with six equivalent CoMnB3 tetrahedra and edges with three equivalent CoB3Mo tetrahedra. All Co–B bond lengths are 2.09 Å. In the fourth Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. B is bonded in a 8-coordinate geometry to eight Co atoms.