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DOE OSTI · 1692852

Materials Data on CaPt2 by Materials Project

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Abstract

CaPt2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve Pt atoms. There are a spread of Ca–Pt bond distances ranging from 3.19–3.22 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six equivalent Ca and six equivalent Pt atoms to form a mixture of corner, edge, and face-sharing PtCa6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.75 Å. In the second Pt site, Pt is bonded to six equivalent Ca and six Pt atoms to form a mixture of corner, edge, and face-sharing PtCa6Pt6 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.77 Å) Pt–Pt bond lengths.

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36 MATERIALS SCIENCECa-PtCaPt2crystal structure

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2020-05-02. Materials Data on CaPt2 by Materials Project. https://doi.org/10.17188/1692852

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