Materials Data on BaHfO3 by Materials Project

Abstract

BaHfO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 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 HfO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.10 Å) and two longer (2.11 Å) Hf–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Hf4+ atoms.