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DOE OSTI · 1695009

Materials Data on CaCu3(PtO3)4 by Materials Project

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Abstract

CaCu3(PtO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent PtO6 octahedra. All Ca–O bond lengths are 2.66 Å. Pt+4.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent PtO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Pt–O bond lengths are 2.05 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Pt+4.75+, and one Cu1+ atom.

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36 MATERIALS SCIENCECa-Cu-O-PtCaCu3(PtO3)4crystal structure

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2020-05-02. Materials Data on CaCu3(PtO3)4 by Materials Project. https://doi.org/10.17188/1695009

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