Materials Data on MgScB by Materials Project
MgScB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent B atoms to form MgB4 tetrahedra that share corners with four equivalent ScB4 tetrahedra, corners with twelve equivalent MgB4 tetrahedra, and edges with six equivalent ScB4 tetrahedra. All Mg–B bond lengths are 2.52 Å. Sc is bonded to four equivalent B atoms to form ScB4 tetrahedra that share corners with four equivalent MgB4 tetrahedra, corners with twelve equivalent ScB4 tetrahedra, and edges with six equivalent MgB4 tetrahedra. All Sc–B bond lengths are 2.52 Å. B is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Sc atoms.
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