Materials Data on HfTaC2 by Materials Project

Abstract

HfTaC2 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 TaC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Hf–C bond lengths are 2.31 Å. Ta4+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent HfC6 octahedra, edges with six equivalent HfC6 octahedra, and edges with six equivalent TaC6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ta–C bond lengths are 2.25 Å. C4- is bonded to three equivalent Hf4+ and three equivalent Ta4+ atoms to form a mixture of corner and edge-sharing CHf3Ta3 octahedra. The corner-sharing octahedral tilt angles are 0°.