Materials Data on HfNbC2 by Materials Project

Abstract

HfNbC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent C4- atoms to form HfC6 octahedra that share corners with six equivalent NbC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Hf–C bond lengths are 2.30 Å. Nb4+ is bonded to six equivalent C4- atoms to form NbC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent NbC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.27 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Nb4+ atoms to form a mixture of edge and corner-sharing CHf3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.