Materials Data on V6C5 by Materials Project

Abstract

V6C5 crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. there are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing VC5 square pyramids. There are a spread of V–C bond distances ranging from 1.97–2.13 Å. In the second V+3.33+ site, V+3.33+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing VC5 square pyramids. There are a spread of V–C bond distances ranging from 1.98–2.13 Å. In the third V+3.33+ site, V+3.33+ is bonded to five C4- atoms to form a mixture of edge and corner-sharing VC5 square pyramids. There are a spread of V–C bond distances ranging from 1.92–2.09 Å. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to six V+3.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. In the second C4- site, C4- is bonded to six V+3.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third C4- site, C4- is bonded to six V+3.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. In the fourth C4- site, C4- is bonded to six V+3.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. In the fifth C4- site, C4- is bonded to six V+3.33+ atoms to form a mixture of edge and corner-sharing CV6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°.