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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2(Co7B2)3 by Materials Project

Mn2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a tetrahedral geometry to four equivalent Co atoms. All Mn–Co bond lengths are 2.32 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 2.48 Å. In the second Co site, Co is bonded to one Mn and three equivalent B atoms to form a mixture of corner and edge-sharing CoMnB3 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCoB by Materials Project

MnCoB is Khatyrkite-derived structured and crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Mn2+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. All Mn–B bond lengths are 2.18 Å. Co1+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.14 Å. B3- is bonded in a 10-coordinate geometry to four equivalent Mn2+, four equivalent Co1+, and two equivalent B3- atoms. Both B–B bond lengths are 2.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3(Co10B3)2 by Materials Project

Mn3(Co10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve equivalent Co atoms to form MnCo12 cuboctahedra that share edges with twenty-four equivalent CoMnCo6B3 tetrahedra and faces with eight equivalent MnCo16 tetrahedra. All Mn–Co bond lengths are 2.46 Å. In the second Mn site, Mn is bonded to sixteen Co atoms to form MnCo16 tetrahedra that share edges with six equivalent MnCo16 tetrahedra, edges with twelve equivalent CoMnCo6B3 tetrahedra, faces with four equivalent MnCo12 cuboctahedra, and faces with four equivalent CoMnCo6B3 tetrahedra. There are four shorter (2.31 Å) and twelve longer (2.85 Å) Mn–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to one Mn, six equivalent Co, and three equivalent B atoms to form CoMnCo6B3 tetrahedra that share corners with three equivalent CoMnCo6B3 tetrahedra, edges with three equivalent MnCo12 cuboctahedra, edges with three equivalent MnCo16 tetrahedra, edges with three equivalent CoMnCo6B3 tetrahedra, a faceface with one MnCo16 tetrahedra, and faces with six equivalent CoMnCo6B3 tetrahedra. All Co–Co bond lengths are 2.56 Å. All Co–B bond lengths are 2.07 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to three Mn, nine Co, and two equivalent B atoms. There are one shorter (2.40 Å) and four longer (2.46 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.07 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗