Materials Data on HfZrN2 by Materials Project

Abstract

HfZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Hf–N bond lengths are 2.24 Å. Zr2+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–N bond lengths are 2.34 Å. N3- is bonded to three equivalent Hf4+ and three equivalent Zr2+ atoms to form a mixture of edge and corner-sharing NHf3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.