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DOE OSTI · 1700148

Materials Data on CaMnSe2 by Materials Project

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Abstract

CaMnSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Se2- atoms to form CaSe6 octahedra that share corners with six equivalent MnSe6 octahedra, edges with six equivalent CaSe6 octahedra, and edges with six equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ca–Se bond lengths are 2.94 Å. Mn2+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with six equivalent CaSe6 octahedra, and edges with six equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–Se bond lengths are 2.76 Å. Se2- is bonded to three equivalent Ca2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SeCa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCECa-Mn-SeCaMnSe2crystal structure

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2020-05-02. Materials Data on CaMnSe2 by Materials Project. https://doi.org/10.17188/1700148

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