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DOE OSTI · 1312600

Materials Data on Ca2Pt3O8 by Materials Project

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Abstract

Ca2Pt3O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.32 Å) and three longer (2.43 Å) Ca–O bond lengths. Pt4+ is bonded to six O2- atoms to form edge-sharing PtO6 octahedra. All Pt–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pt4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Pt2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt4+ atoms.

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36 MATERIALS SCIENCECa-O-PtCa2Pt3O8crystal structure

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2020-07-16. Materials Data on Ca2Pt3O8 by Materials Project. https://doi.org/10.17188/1312600

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