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DOE OSTI · 1747883

Materials Data on CaOsO3 by Materials Project

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Abstract

CaOsO3 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 2.29–2.71 Å. Os4+ is bonded to six O2- atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Os–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Os4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Os4+ atoms to form distorted corner-sharing OCa2Os2 tetrahedra.

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36 MATERIALS SCIENCECa-O-OsCaOsO3crystal structure

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2020-05-01. Materials Data on CaOsO3 by Materials Project. https://doi.org/10.17188/1747883

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