Materials Data on Al20(CoB2)3 by Materials Project

Abstract

Al20(CoB2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a tetrahedral geometry to four equivalent Al atoms. All Co–Al bond lengths are 2.49 Å. In the second Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Al atoms. All Co–Al bond lengths are 2.70 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to one Co and three equivalent B atoms to form a mixture of distorted edge and corner-sharing AlCoB3 tetrahedra. All Al–B bond lengths are 2.25 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to one Co and two equivalent B atoms. Both Al–B bond lengths are 2.31 Å. B is bonded in a 8-coordinate geometry to eight Al atoms.