Materials Data on VZn2IO7 by Materials Project

Abstract

VZn2O7I crystallizes in the monoclinic Pc space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 2.01–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with two equivalent VO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zn–O bond distances ranging from 2.01–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Zn2+, and one I5+ atom. The O–I bond length is 2.26 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 4-coordinate geometry to four O2- atoms.