Materials Data on V3N4 by Materials Project

V3N4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing VN6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of V–N bond distances ranging from 1.94–2.10 Å. In the second V4+ site, V4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing VN6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of V–N bond distances ranging from 1.94–2.10 Å. In the third V4+ site, V4+ is bonded to six N3- atoms to form a mixture of corner, edge, and face-sharing VN6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of V–N bond distances ranging from 1.95–2.10 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four V4+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four V4+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four V4+ atoms. In the fourth N3- site, N3- is bonded to six V4+ atoms to form distorted face-sharing NV6 pentagonal pyramids.