Materials Data on Ti20(CoB2)3 by Materials Project
Ti20(CoB2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to one Co and three equivalent B atoms to form a mixture of distorted corner and edge-sharing TiCoB3 tetrahedra. The Ti–Co bond length is 2.58 Å. All Ti–B bond lengths are 2.35 Å. In the second Ti site, Ti is bonded in a 2-coordinate geometry to one Co and two equivalent B atoms. The Ti–Co bond length is 2.79 Å. Both Ti–B bond lengths are 2.38 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a tetrahedral geometry to four equivalent Ti atoms. In the second Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Ti atoms. B is bonded in a 8-coordinate geometry to eight Ti atoms.