Materials Data on V2PC by Materials Project

Abstract

PCV2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V+3.50+ is bonded to three equivalent C4- and three equivalent P3- atoms to form a mixture of distorted corner, edge, and face-sharing VP3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All V–C bond lengths are 2.07 Å. All V–P bond lengths are 2.43 Å. C4- is bonded to six equivalent V+3.50+ atoms to form CV6 octahedra that share corners with six equivalent PV6 pentagonal pyramids, edges with six equivalent CV6 octahedra, and edges with six equivalent PV6 pentagonal pyramids. P3- is bonded to six equivalent V+3.50+ atoms to form distorted PV6 pentagonal pyramids that share corners with six equivalent CV6 octahedra, edges with six equivalent CV6 octahedra, and edges with six equivalent PV6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 12°.