Materials Data on V2NO by Materials Project

Abstract

V2ON is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m 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 three equivalent N3- and three equivalent O2- atoms to form a mixture of edge and corner-sharing VN3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.09 Å) and two longer (2.19 Å) V–N bond lengths. There are two shorter (2.19 Å) and one longer (2.28 Å) V–O bond lengths. In the second V+2.50+ site, V+2.50+ is bonded to three equivalent N3- and three equivalent O2- atoms to form a mixture of edge and corner-sharing VN3O3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of V–N bond distances ranging from 2.11–2.20 Å. There are two shorter (2.19 Å) and one longer (2.31 Å) V–O bond lengths. N3- is bonded to six V+2.50+ atoms to form NV6 octahedra that share corners with two equivalent OV6 octahedra, corners with four equivalent NV6 octahedra, edges with four equivalent NV6 octahedra, and edges with eight equivalent OV6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. O2- is bonded to six V+2.50+ atoms to form OV6 octahedra that share corners with two equivalent NV6 octahedra, corners with four equivalent OV6 octahedra, edges with four equivalent OV6 octahedra, and edges with eight equivalent NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.