Abstract
We present an experimental and computational investigation of the structural properties of the MgCu2O3 compound in ambient conditions as well as at high pressure. The MgCu2O3 compound was synthesized by solid-state reaction and characterized by x-ray diffraction (XRD) using synchrotron source. Rietveld refinement of ambient XRD data shows the orthorhombic crystal structure (isostructural with CaCu2O3, g u¨ ggenite α-type) consisting of edge-sharing octahedra of MgO6 and CuO6, later of these showing distortion due to Jahn-Teller effect which reduces with pressure. The bond angles of Cu–O–Cu along the a-axis and in the plane perpendicular to the a-axis were also investigated. High-pressure XRD data show that the compound is stable up to 20 GPa. The bulk modulus of the MgCu2O3 compound is 110 ± 5 GPa. The compound's mechanical properties are also investigated and discussed.
Published Version
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