Materials Data on V2CN by Materials Project

Abstract

V2CN is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to two equivalent C4- and four equivalent N3- atoms to form a mixture of corner and edge-sharing VC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both V–C bond lengths are 2.08 Å. All V–N bond lengths are 2.07 Å. In the second V+3.50+ site, V+3.50+ is bonded to four equivalent C4- and two equivalent N3- atoms to form VC4N2 octahedra that share corners with six equivalent VC4N2 octahedra and edges with twelve VC2N4 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–C bond lengths are 2.07 Å. Both V–N bond lengths are 2.08 Å. C4- is bonded to six V+3.50+ atoms to form CV6 octahedra that share corners with six equivalent CV6 octahedra, edges with four equivalent CV6 octahedra, and edges with eight equivalent NV6 octahedra. The corner-sharing octahedral tilt angles are 0°. N3- is bonded to six V+3.50+ atoms to form NV6 octahedra that share corners with six equivalent NV6 octahedra, edges with four equivalent NV6 octahedra, and edges with eight equivalent CV6 octahedra. The corner-sharing octahedral tilt angles are 0°.