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DOE OSTI · 1749346

Materials Data on CoPt3 by Materials Project

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Abstract

Pt3Co crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.67- atoms. All Co–Pt bond lengths are 2.63 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to three equivalent Co2+ and three equivalent Pt+0.67- atoms to form a mixture of distorted edge and corner-sharing PtCo3Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.89 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to twelve Pt+0.67- atoms to form PtPt12 cuboctahedra that share corners with eighteen PtCo3Pt3 cuboctahedra, edges with eighteen PtCo3Pt3 cuboctahedra, and faces with six equivalent PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.76 Å. In the third Pt+0.67- site, Pt+0.67- is bonded to three equivalent Co2+ and three equivalent Pt+0.67- atoms to form distorted PtCo3Pt3 cuboctahedra that share corners with fourteen PtCo3Pt3 cuboctahedra, edges with twenty PtCo3Pt3 cuboctahedra, and faces with two equivalent PtPt16 cuboctahedra. All Pt–Co bond lengths are 2.63 Å. All Pt–Pt bond lengths are 2.89 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to sixteen Pt+0.67- atoms to form a mixture of edge, corner, and face-sharing PtPt16 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.76–5.51 Å.

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2020-05-03. Materials Data on CoPt3 by Materials Project. https://doi.org/10.17188/1749346

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