Materials Data on ZrCuB by Materials Project

Abstract

ZrBCu is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr2+ is bonded to four equivalent B3- atoms to form ZrB4 tetrahedra that share corners with four equivalent CuB4 tetrahedra, corners with twelve equivalent ZrB4 tetrahedra, and edges with six equivalent CuB4 tetrahedra. All Zr–B bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent B3- atoms to form CuB4 tetrahedra that share corners with four equivalent ZrB4 tetrahedra, corners with twelve equivalent CuB4 tetrahedra, and edges with six equivalent ZrB4 tetrahedra. All Cu–B bond lengths are 2.40 Å. B3- is bonded in a body-centered cubic geometry to four equivalent Zr2+ and four equivalent Cu1+ atoms.