Materials Data on ZrTiN2 by Materials Project

Abstract

ZrTiN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr2+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–N bond lengths are 2.23 Å. Ti4+ 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 ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zr2+ and four equivalent Ti4+ atoms to form a mixture of edge and corner-sharing NZr2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Zr2+ and two equivalent Ti4+ atoms to form NZr4Ti2 octahedra that share corners with six equivalent NZr4Ti2 octahedra and edges with twelve NZr2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.