Materials Data on Zr5Al3N by Materials Project

Abstract

Zr5Al3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.21 Å. Both Zr–N bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.84 Å. All Zr–Al bond lengths are 2.89 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. N is bonded to six equivalent Zr atoms to form face-sharing NZr6 octahedra.