Materials Data on TaVC2 by Materials Project
TaVC2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent C4- atoms to form TaC6 octahedra that share corners with six equivalent VC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent VC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ta–C bond lengths are 2.20 Å. V3+ is bonded to six equivalent C4- atoms to form VC6 octahedra that share corners with six equivalent TaC6 octahedra, edges with six equivalent TaC6 octahedra, and edges with six equivalent VC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All V–C bond lengths are 2.14 Å. C4- is bonded to three equivalent Ta5+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing CTa3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.