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DOE OSTI · 1718200

Materials Data on CrPt by Materials Project

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Abstract

PtCr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. In the third Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six Cr2+ and six equivalent Pt2- atoms to form a mixture of distorted edge, corner, and face-sharing PtCr6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.71 Å. In the second Pt2- site, Pt2- is bonded to six Cr2+ and ten equivalent Pt2- atoms to form distorted PtCr6Pt10 cuboctahedra that share corners with twelve PtCr6Pt6 cuboctahedra, edges with sixteen PtCr6Pt6 cuboctahedra, and faces with sixteen equivalent PtCr6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.71–5.41 Å.

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36 MATERIALS SCIENCECr-PtCrPtcrystal structure

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2020-05-03. Materials Data on CrPt by Materials Project. https://doi.org/10.17188/1718200

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