Materials Data on ZrAgB by Materials Project

Abstract

ZrAgB is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr2+ is bonded in a body-centered cubic geometry to four equivalent Ag1+ and four equivalent B3- atoms. All Zr–Ag bond lengths are 2.64 Å. All Zr–B bond lengths are 2.64 Å. Ag1+ is bonded to four equivalent Zr2+ atoms to form AgZr4 tetrahedra that share corners with four equivalent BZr4 tetrahedra, corners with twelve equivalent AgZr4 tetrahedra, and edges with six equivalent BZr4 tetrahedra. B3- is bonded to four equivalent Zr2+ atoms to form BZr4 tetrahedra that share corners with four equivalent AgZr4 tetrahedra, corners with twelve equivalent BZr4 tetrahedra, and edges with six equivalent AgZr4 tetrahedra.