Materials Data on V4N3 by Materials Project

Abstract

V4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) V–N bond lengths. In the second V+2.25+ site, V+2.25+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing VN5 square pyramids. There are one shorter (2.03 Å) and four longer (2.04 Å) V–N bond lengths. 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 octahedra tilt angles range from 0–1°. In the second 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 0°.