Materials Data on ZnO2 by Materials Project

Abstract

ZnO2 is Pyrite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra, corners with six OZn3O tetrahedra, and edges with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Zn–O bond distances ranging from 2.11–2.15 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Zn and one O atom to form distorted OZn3O tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with nine OZn3O tetrahedra, and edges with three OZn3O tetrahedra. The corner-sharing octahedra tilt angles range from 66–74°. The O–O bond length is 1.50 Å. In the second O site, O is bonded to three equivalent Zn and one O atom to form OZn3O tetrahedra that share corners with three equivalent ZnO6 octahedra, corners with thirteen OZn3O tetrahedra, and an edgeedge with one OZn3O tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°.