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DOE OSTI2020

Materials Data on Cr2(Co7B2)3 by Materials Project

Cr2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a tetrahedral geometry to four equivalent Co atoms. All Cr–Co bond lengths are 2.33 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 2.49 Å. In the second Co site, Co is bonded to one Cr and three equivalent B atoms to form a mixture of edge and corner-sharing CoCrB3 tetrahedra. All Co–B bond lengths are 2.08 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 2.07 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrCoB by Materials Project

CoB(Cr) is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cr2+ is bonded in a 7-coordinate geometry to three equivalent Cr2+ and four equivalent B3- atoms. There are one shorter (2.28 Å) and two longer (2.43 Å) Cr–Cr bond lengths. All Cr–B bond lengths are 2.21 Å. Co1+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.13 Å. B3- is bonded in a 10-coordinate geometry to four equivalent Cr2+, four equivalent Co1+, and two equivalent B3- atoms. Both B–B bond lengths are 2.09 Å.

36 MATERIALS SCIENCE↗