Materials Data on ZrInAu by Materials Project

Abstract

ZrAuIn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded to four equivalent Au and six equivalent In atoms to form distorted ZrIn6Au4 tetrahedra that share corners with four equivalent InZr6Au4 tetrahedra, corners with six equivalent ZrIn6Au4 tetrahedra, edges with six equivalent InZr6Au4 tetrahedra, and faces with twelve equivalent ZrIn6Au4 tetrahedra. All Zr–Au bond lengths are 2.83 Å. All Zr–In bond lengths are 3.26 Å. Au is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent In atoms. All Au–In bond lengths are 2.83 Å. In is bonded to six equivalent Zr and four equivalent Au atoms to form distorted InZr6Au4 tetrahedra that share corners with four equivalent ZrIn6Au4 tetrahedra, corners with six equivalent InZr6Au4 tetrahedra, edges with six equivalent ZrIn6Au4 tetrahedra, and faces with twelve equivalent InZr6Au4 tetrahedra.