Materials Data on ZnWO3 by Materials Project

Abstract

WZnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with eight WO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–80°. There are a spread of Zn–O bond distances ranging from 2.03–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two W4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2W2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W4+ and one Zn2+ atom.