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DOE OSTI · 1289261

Materials Data on CaSeO3 by Materials Project

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Abstract

CaSeO3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are two shorter (2.38 Å) and four longer (2.44 Å) Ca–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Se4+ atom.

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36 MATERIALS SCIENCECa-O-SeCaSeO3crystal structure

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2020-05-02. Materials Data on CaSeO3 by Materials Project. https://doi.org/10.17188/1289261

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