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DOE OSTI · 1744073

Materials Data on MgZnO2 by Materials Project

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Abstract

MgZnO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Mg–O bond lengths are 2.12 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.17 Å. O2- is bonded to three equivalent Mg2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OMg3Zn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureMg-O-ZnMgZnO2

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2020-05-02. Materials Data on MgZnO2 by Materials Project. https://doi.org/10.17188/1744073

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