Materials Data on ZrGaAu by Materials Project

Abstract

ZrAuGa crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to six equivalent Au atoms. All Zr–Au bond lengths are 2.93 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Ga atoms. All Zr–Au bond lengths are 3.19 Å. All Zr–Ga bond lengths are 2.93 Å. Au is bonded in a 6-coordinate geometry to six Zr, one Au, and three equivalent Ga atoms. The Au–Au bond length is 2.92 Å. All Au–Ga bond lengths are 2.58 Å. Ga is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Au atoms.