Materials Data on V2Zn3O11 by Materials Project

Abstract

V2Zn3O11 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. V is bonded to four O atoms to form VO4 tetrahedra that share corners with six equivalent ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.75 Å) and one longer (1.79 Å) V–O bond length. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (2.06 Å) and four longer (2.14 Å) Zn–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three equivalent Zn and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one V and two equivalent Zn atoms. In the third O site, O is bonded in a single-bond geometry to one O atom. In the fourth O site, O is bonded in a linear geometry to two equivalent V atoms.