Materials Data on ZrNiSn by Materials Project

Abstract

ZrNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Sn atoms. All Zr–Ni bond lengths are 2.80 Å. All Zr–Sn bond lengths are 2.80 Å. Ni is bonded to four equivalent Zr atoms to form NiZr4 tetrahedra that share corners with four equivalent SnZr4 tetrahedra, corners with twelve equivalent NiZr4 tetrahedra, and edges with six equivalent SnZr4 tetrahedra. Sn is bonded to four equivalent Zr atoms to form SnZr4 tetrahedra that share corners with four equivalent NiZr4 tetrahedra, corners with twelve equivalent SnZr4 tetrahedra, and edges with six equivalent NiZr4 tetrahedra.