Materials Data on Hf3N2 by Materials Project

Abstract

Hf3N2 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Hf3N2 sheets oriented in the (0, 0, 1) direction. there are two 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 2.29 Å. In the second Hf site, Hf is bonded to six equivalent N atoms to form edge-sharing HfN6 octahedra. All Hf–N bond lengths are 2.26 Å. 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 0°.