Materials Data on ZrTaN2 by Materials Project

Abstract

ZrTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr2+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–N bond lengths are 2.31 Å. Ta4+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent TaN6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ta–N bond lengths are 2.21 Å. N3- is bonded to three equivalent Zr2+ and three equivalent Ta4+ atoms to form a mixture of edge and corner-sharing NZr3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.