Materials Data on V4ZnO8 by Materials Project

Abstract

V4ZnO8 crystallizes in the trigonal R-3m 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 six O2- atoms to form VO6 octahedra that share edges with two equivalent ZnO6 octahedra and edges with six VO6 octahedra. There is two shorter (1.97 Å) and four longer (2.00 Å) V–O bond length. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent ZnO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All V–O bond lengths are 2.07 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent VO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–O bond lengths are 2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V+3.50+ atoms.