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DOE OSTI · 1719992

Materials Data on CaFeSO by Materials Project

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Abstract

CaFeSO crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- and three equivalent O2- atoms. All Ca–S bond lengths are 3.03 Å. All Ca–O bond lengths are 2.31 Å. Fe2+ is bonded to three equivalent S2- and one O2- atom to form corner-sharing FeS3O tetrahedra. All Fe–S bond lengths are 2.39 Å. The Fe–O bond length is 1.93 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Ca2+ and three equivalent Fe2+ atoms. O2- is bonded to three equivalent Ca2+ and one Fe2+ atom to form corner-sharing OCa3Fe tetrahedra.

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36 MATERIALS SCIENCECa-Fe-O-SCaFeSOcrystal structure

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2020-05-02. Materials Data on CaFeSO by Materials Project. https://doi.org/10.17188/1719992

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