Materials Data on HfTaN2 by Materials Project

Abstract

HfTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded to six equivalent N atoms to form HfN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–N bond lengths are 2.23 Å. Ta is bonded to six equivalent N atoms to form TaN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.24 Å. N is bonded to three equivalent Hf and three equivalent Ta atoms to form a mixture of corner and edge-sharing NHf3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.