Materials Data on Hf3N2 by Materials Project

Abstract

Hf3N2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Hf3N2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Hf–N bond lengths are 2.26 Å. In the second Hf site, Hf is bonded to six N atoms to form distorted edge-sharing HfN6 pentagonal pyramids. There are three shorter (2.28 Å) and three longer (2.32 Å) Hf–N bond lengths. In the third Hf site, Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Hf–N bond lengths are 2.24 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Hf atoms to form a mixture of face, edge, and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second N site, N is bonded to six Hf atoms to form a mixture of face, edge, and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 47°.