Materials Data on V3PC by Materials Project

Abstract

V3CP crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a 5-coordinate geometry to two equivalent C4- and three equivalent P3- atoms. Both V–C bond lengths are 2.07 Å. There are two shorter (2.43 Å) and one longer (2.55 Å) V–P bond lengths. In the second V+2.33+ site, V+2.33+ is bonded in a 2-coordinate geometry to two equivalent C4- and two equivalent P3- atoms. Both V–C bond lengths are 1.99 Å. Both V–P bond lengths are 2.36 Å. C4- is bonded to six V+2.33+ atoms to form a mixture of corner and edge-sharing CV6 octahedra. The corner-sharing octahedral tilt angles are 37°. P3- is bonded in a 8-coordinate geometry to eight V+2.33+ atoms.