Materials Data on V2Zn3H2O11 by Materials Project

Abstract

Zn3(OH)2V2O7O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four water molecules and one Zn3(OH)2V2O7 framework. In the Zn3(OH)2V2O7 framework, V is bonded to four O atoms to form VO4 tetrahedra that share corners with six ZnO6 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is three shorter (1.74 Å) and one longer (1.80 Å) V–O bond length. There are two inequivalent Zn sites. In the first Zn site, 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 (1.99 Å) and four longer (2.20 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.21 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one V and two equivalent Zn atoms. In the second O site, O is bonded in a 3-coordinate geometry to one V and two Zn atoms. In the third O site, O is bonded in a 3-coordinate geometry to one V and two Zn atoms. In the fourth O site, O is bonded to three Zn and one H atom to form distorted corner-sharing OZn3H tetrahedra. In the fifth O site, O is bonded in a linear geometry to two equivalent V atoms.