Materials Data on ZnO2 by Materials Project

Abstract

ZnO2 crystallizes in the orthorhombic Imm2 space group. The structure is two-dimensional and consists of two ZnO2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.87–2.03 Å. In the second Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.01 Å) Zn–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Zn atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one O atom. The O–O bond length is 1.41 Å. In the third O site, O is bonded in a distorted water-like geometry to two equivalent Zn atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one O atom. The O–O bond length is 1.47 Å.