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DOE OSTI · 1204887

Materials Data on CaPt5 by Materials Project

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Abstract

CaPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.40- atoms. There are six shorter (3.12 Å) and twelve longer (3.49 Å) Ca–Pt bond lengths. There are two inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded in a 3-coordinate geometry to three equivalent Ca2+ and six equivalent Pt+0.40- atoms. All Pt–Pt bond lengths are 2.71 Å. In the second Pt+0.40- site, Pt+0.40- is bonded to four equivalent Ca2+ and eight Pt+0.40- atoms to form a mixture of face, edge, and corner-sharing PtCa4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å.

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36 MATERIALS SCIENCECa-PtCaPt5crystal structure

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2020-07-16. Materials Data on CaPt5 by Materials Project. https://doi.org/10.17188/1204887

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DOE OSTI2026

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