Materials Data on V2CN by Materials Project

Abstract

V2CN is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are two shorter (2.07 Å) and one longer (2.15 Å) V–N bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are two shorter (2.07 Å) and one longer (2.15 Å) V–N bond lengths. In the third V+3.50+ site, V+3.50+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing VC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.02 Å) and two longer (2.07 Å) V–C bond lengths. There are two shorter (2.07 Å) and one longer (2.15 Å) V–N bond lengths. C4- is bonded to six V+3.50+ atoms to form CV6 octahedra that share corners with two equivalent NV6 octahedra, corners with four equivalent CV6 octahedra, edges with four equivalent CV6 octahedra, and edges with eight equivalent NV6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. N3- is bonded to six V+3.50+ atoms to form NV6 octahedra that share corners with two equivalent CV6 octahedra, corners with four equivalent NV6 octahedra, edges with four equivalent NV6 octahedra, and edges with eight equivalent CV6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.