Materials Data on V3PN by Materials Project

Abstract

NV3P crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 2-coordinate geometry to two equivalent P3- and two equivalent N3- atoms. Both V–P bond lengths are 2.36 Å. Both V–N bond lengths are 1.95 Å. In the second V2+ site, V2+ is bonded in a 2-coordinate geometry to three equivalent P3- and two equivalent N3- atoms. There are two shorter (2.42 Å) and one longer (2.48 Å) V–P bond lengths. Both V–N bond lengths are 2.06 Å. P3- is bonded in a 8-coordinate geometry to eight V2+ atoms. N3- is bonded to six V2+ atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 38°.