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DOE OSTI · 1681952

Materials Data on MgSe2 by Materials Project

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Abstract

MgSe2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se1- atoms to form MgSe6 octahedra that share corners with twelve equivalent MgSe6 octahedra and corners with six equivalent SeMg3Se tetrahedra. The corner-sharing octahedral tilt angles are 66°. All Mg–Se bond lengths are 2.75 Å. Se1- is bonded to three equivalent Mg2+ and one Se1- atom to form distorted SeMg3Se tetrahedra that share corners with three equivalent MgSe6 octahedra and corners with fifteen equivalent SeMg3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. The Se–Se bond length is 2.41 Å.

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36 MATERIALS SCIENCEcrystal structureMg-SeMgSe2

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2020-05-03. Materials Data on MgSe2 by Materials Project. https://doi.org/10.17188/1681952

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