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DOE OSTI · 1665694

Materials Data on MgNiO2 by Materials Project

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Abstract

MgNiO2 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 NiO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.11 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.12 Å. O2- is bonded to three equivalent Mg2+ and three equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OMg3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureMg-Ni-OMgNiO2

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2020-05-03. Materials Data on MgNiO2 by Materials Project. https://doi.org/10.17188/1665694

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