Materials Data on ZrO2 by Materials Project

Abstract

ZrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–O bond distances ranging from 2.11–2.18 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Zr–O bond distances ranging from 2.10–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms.