Materials Data on V4HC3 by Materials Project

Abstract

V4C3H is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+2.75+ sites. In the first V+2.75+ site, V+2.75+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing VC6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.08 Å) and three longer (2.10 Å) V–C bond lengths. In the second V+2.75+ site, V+2.75+ is bonded to three equivalent C4- and three equivalent H1+ atoms to form a mixture of edge and corner-sharing VH3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All V–C bond lengths are 2.00 Å. All V–H bond lengths are 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+2.75+ atoms to form CV6 octahedra that share corners with three equivalent CV6 octahedra, corners with three equivalent HV6 octahedra, edges with three equivalent HV6 octahedra, and edges with nine CV6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second C4- site, C4- is bonded to six equivalent V+2.75+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 1°. H1+ is bonded to six equivalent V+2.75+ atoms to form HV6 octahedra that share corners with six equivalent CV6 octahedra, edges with six equivalent CV6 octahedra, and edges with six equivalent HV6 octahedra. The corner-sharing octahedral tilt angles are 4°.