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DOE OSTI · 1300466

Materials Data on Cu2O3 by Materials Project

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Abstract

Cu2O3 is Hausmannite-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cu–O bond lengths are 1.99 Å. In the second Cu3+ site, Cu3+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–O bond distances ranging from 1.89–2.21 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to four Cu3+ atoms.

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36 MATERIALS SCIENCEcrystal structureCu-OCu2O3

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2020-04-30. Materials Data on Cu2O3 by Materials Project. https://doi.org/10.17188/1300466

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