Materials Data on ZrAlNi by Materials Project

Abstract

ZrNiAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ni and six equivalent Al atoms. There are four shorter (2.73 Å) and one longer (2.81 Å) Zr–Ni bond lengths. There are two shorter (2.95 Å) and four longer (3.02 Å) Zr–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Al atoms. All Ni–Al bond lengths are 2.46 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Al atoms. All Ni–Al bond lengths are 2.64 Å. Al is bonded in a 4-coordinate geometry to six equivalent Zr and four Ni atoms.