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DOE OSTI2020

Materials Data on Al(FeB)2 by Materials Project

AlFe2B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Fe is bonded in a 10-coordinate geometry to four equivalent Al and six equivalent B atoms. All Fe–Al bond lengths are 2.60 Å. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–B bond lengths. Al is bonded in a 2-coordinate geometry to eight equivalent Fe and two equivalent B atoms. Both Al–B bond lengths are 2.27 Å. B is bonded in a 9-coordinate geometry to six equivalent Fe, one Al, and two equivalent B atoms. Both B–B bond lengths are 1.75 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on AlFe3B by Materials Project

Fe3AlB is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded in a distorted linear geometry to four equivalent Al and two equivalent B atoms. All Fe–Al bond lengths are 2.70 Å. Both Fe–B bond lengths are 1.91 Å. Al is bonded to twelve equivalent Fe atoms to form AlFe12 cuboctahedra that share corners with twelve equivalent AlFe12 cuboctahedra, faces with six equivalent AlFe12 cuboctahedra, and faces with eight equivalent BFe6 octahedra. B is bonded to six equivalent Fe atoms to form BFe6 octahedra that share corners with six equivalent BFe6 octahedra and faces with eight equivalent AlFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗