Materials Data on Zr4AlNi2 by Materials Project

Abstract

Zr4Ni2Al crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Al atoms. There are two shorter (2.92 Å) and two longer (3.40 Å) Zr–Ni bond lengths. Both Zr–Al bond lengths are 2.73 Å. In the second Zr site, Zr is bonded to six equivalent Ni atoms to form distorted edge-sharing ZrNi6 cuboctahedra. All Zr–Ni bond lengths are 2.79 Å. Ni is bonded in a 12-coordinate geometry to nine Zr and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.70 Å. Al is bonded to six equivalent Zr atoms to form distorted corner-sharing AlZr6 octahedra. The corner-sharing octahedral tilt angles are 62°.