Materials Data on Hf3AlN by Materials Project

Abstract

Hf3AlN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted L-shaped geometry to three equivalent Al and two equivalent N atoms. There are two shorter (2.86 Å) and one longer (2.94 Å) Hf–Al bond lengths. Both Hf–N bond lengths are 2.24 Å. In the second Hf site, Hf is bonded in a distorted bent 150 degrees geometry to two equivalent Al and two equivalent N atoms. Both Hf–Al bond lengths are 2.86 Å. Both Hf–N bond lengths are 2.28 Å. Al is bonded in a 9-coordinate geometry to eight Hf atoms. N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 25°.