Materials Data on ZrNi5 by Materials Project

Abstract

Ni5Zr crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are twelve shorter (2.78 Å) and four longer (2.90 Å) Zr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Zr and twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.77 Å. In the second Ni site, Ni is bonded to three equivalent Zr and nine Ni atoms to form a mixture of distorted edge, corner, and face-sharing NiZr3Ni9 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.39 Å) Ni–Ni bond lengths.