Materials Data on Zr3AlN by Materials Project

Abstract

Zr3AlN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Al and two equivalent N atoms. Both Zr–Al bond lengths are 2.89 Å. Both Zr–N bond lengths are 2.32 Å. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Al and two equivalent N atoms. There are two shorter (2.91 Å) and one longer (2.99 Å) Zr–Al bond lengths. Both Zr–N bond lengths are 2.27 Å. Al is bonded in a 9-coordinate geometry to eight Zr atoms. N is bonded to six Zr atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 26°.