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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaHfO3 by Materials Project

CaHfO3 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 2.35–2.84 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. All Hf–O bond lengths are 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Hf4+ atoms to form distorted corner-sharing OCa2Hf2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHfO3 by Materials Project

CaHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Ca–O bond lengths are 2.90 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.05 Å. O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two equivalent Hf4+ atoms.

36 MATERIALS SCIENCE↗