Materials Data on BaZrO3 by Materials Project

Abstract

BaZrO3 is (Cubic) Perovskite-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.15 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Zr–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms.