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DOE OSTI · 1193937

Materials Data on CaFeO3 by Materials Project

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Abstract

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.

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36 MATERIALS SCIENCECa-Fe-OCaFeO3crystal structure

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2020-07-16. Materials Data on CaFeO3 by Materials Project. https://doi.org/10.17188/1193937

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