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DOE OSTI · 1284157

Materials Data on CaMnO2 by Materials Project

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Abstract

CaMnO2 is Caswellsilverite-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent CaO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ca–O bond lengths are 2.37 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with six equivalent CaO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mn–O bond lengths are 2.30 Å. O2- is bonded to three equivalent Ca2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OCa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCECa-Mn-OCaMnO2crystal structure

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2020-07-22. Materials Data on CaMnO2 by Materials Project. https://doi.org/10.17188/1284157

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