Materials Data on V4N3 by Materials Project
V4N3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three V4N3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing VN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.06 Å) and three longer (2.10 Å) V–N bond lengths. In the second V+2.25+ site, V+2.25+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All V–N bond lengths are 1.96 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six V+2.25+ atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N3- site, N3- is bonded to six equivalent V+2.25+ atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 2°.