Materials Data on HfTiN2 by Materials Project

Abstract

HfTiN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with four equivalent HfN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–N bond lengths are 2.21 Å. Ti2+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with four equivalent TiN6 octahedra, and edges with eight equivalent HfN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Hf4+ and four equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NHf2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Hf4+ and two equivalent Ti2+ atoms to form NHf4Ti2 octahedra that share corners with six equivalent NHf4Ti2 octahedra and edges with twelve NHf2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.