Materials Data on CaZrO3 by Materials Project

Abstract

CaZrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra.