Materials Data on Zr5AlNi4 by Materials Project

Abstract

Zr5Ni4Al crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to six equivalent Ni and two equivalent Al atoms. There are a spread of Zr–Ni bond distances ranging from 2.67–2.79 Å. Both Zr–Al bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a rectangular see-saw-like geometry to four equivalent Ni atoms. All Zr–Ni bond lengths are 2.79 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to six equivalent Ni and two equivalent Al atoms. There are a spread of Zr–Ni bond distances ranging from 2.66–2.76 Å. Both Zr–Al bond lengths are 3.00 Å. Ni is bonded in a 9-coordinate geometry to seven Zr, one Ni, and one Al atom. The Ni–Ni bond length is 2.58 Å. The Ni–Al bond length is 2.89 Å. Al is bonded to eight Zr and four equivalent Ni atoms to form face-sharing AlZr8Ni4 cuboctahedra.