Materials Data on Zr4Al3 by Materials Project

Abstract

Zr4Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Zr and six equivalent Al atoms. There are a spread of Zr–Zr bond distances ranging from 2.63–3.41 Å. All Zr–Al bond lengths are 3.06 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to nine Zr and six equivalent Al atoms. All Zr–Zr bond lengths are 3.15 Å. All Zr–Al bond lengths are 3.13 Å. Al is bonded to eight Zr and four equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlZr8Al4 cuboctahedra. All Al–Al bond lengths are 2.73 Å.