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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaFeO3 by Materials Project

CaFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.66 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is two shorter (1.95 Å) and four longer (1.96 Å) Fe–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Ca and two equivalent Fe atoms. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Ca and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaFeO3 by Materials Project

CaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Ca–O bond lengths are 2.71 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.92 Å. O is bonded to four equivalent Ca and two equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗