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DOE OSTI · 1753617

Materials Data on CuCl3O2 by Materials Project

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Abstract

(CuOCl3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two oxygen molecules and two CuOCl3 clusters. In each CuOCl3 cluster, Cu is bonded to one O and four Cl atoms to form distorted edge-sharing CuCl4O square pyramids. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.22–2.34 Å. O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Cu atom. In the third Cl site, Cl is bonded in a water-like geometry to two equivalent Cu atoms.

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36 MATERIALS SCIENCECl-Cu-Ocrystal structureCuCl3O2

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2020-05-02. Materials Data on CuCl3O2 by Materials Project. https://doi.org/10.17188/1753617

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DOE OSTI2026

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36 MATERIALS SCIENCE↗