Materials Data on HfTiN2 by Materials Project

Abstract

HfTiN2 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 TiN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Hf–N bond lengths are 2.22 Å. Ti2+ is bonded to six equivalent N3- atoms to form TiN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–N bond lengths are 2.18 Å. N3- is bonded to three equivalent Hf4+ and three equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NHf3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.