Materials Data on TaCuN2 by Materials Project

Abstract

CuTaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N3- atoms to form TaN6 octahedra that share corners with six equivalent CuN6 octahedra, edges with six equivalent TaN6 octahedra, and edges with six equivalent CuN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ta–N bond lengths are 2.12 Å. Cu1+ is bonded to six equivalent N3- atoms to form CuN6 octahedra that share corners with six equivalent TaN6 octahedra, edges with six equivalent TaN6 octahedra, and edges with six equivalent CuN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Cu–N bond lengths are 2.32 Å. N3- is bonded to three equivalent Ta5+ and three equivalent Cu1+ atoms to form a mixture of edge and corner-sharing NTa3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.