Materials Data on V2NO by Materials Project

Abstract

V2ON is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent V+2.50+ sites. In the first V+2.50+ site, V+2.50+ is bonded to two equivalent N3- and four equivalent O2- atoms to form a mixture of corner and edge-sharing VN2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–N bond lengths are 2.21 Å. All V–O bond lengths are 2.18 Å. In the second V+2.50+ site, V+2.50+ is bonded to four equivalent N3- and two equivalent O2- atoms to form VN4O2 octahedra that share corners with six equivalent VN4O2 octahedra and edges with twelve VN2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–N bond lengths are 2.18 Å. Both V–O bond lengths are 2.21 Å. N3- is bonded to six V+2.50+ atoms to form NV6 octahedra that share corners with six equivalent NV6 octahedra, edges with four equivalent NV6 octahedra, and edges with eight equivalent OV6 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to six V+2.50+ atoms to form OV6 octahedra that share corners with six equivalent OV6 octahedra, edges with four equivalent OV6 octahedra, and edges with eight equivalent NV6 octahedra. The corner-sharing octahedral tilt angles are 0°.