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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgSe by Materials Project

MgSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se2- atoms to form a mixture of corner and edge-sharing MgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Se bond lengths are 2.76 Å. Se2- is bonded to six equivalent Mg2+ atoms to form a mixture of corner and edge-sharing SeMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSe by Materials Project

MgSe is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form corner-sharing MgSe4 tetrahedra. All Mg–Se bond lengths are 2.60 Å. Se2- is bonded to four equivalent Mg2+ atoms to form corner-sharing SeMg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSe by Materials Project

MgSe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form corner-sharing MgSe4 tetrahedra. All Mg–Se bond lengths are 2.60 Å. Se2- is bonded to four equivalent Mg2+ atoms to form corner-sharing SeMg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSe2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Se by Materials Project

Mg5Se crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent Se atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.28 Å. Both Mg–Se bond lengths are 2.76 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.44 Å. In the third Mg site, Mg is bonded to twelve Mg atoms to form a mixture of face, edge, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.44 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to five Mg and two equivalent Se atoms. Both Mg–Se bond lengths are 2.69 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Mg and two equivalent Se atoms. Both Mg–Se bond lengths are 2.80 Å. Se is bonded in a 6-coordinate geometry to six Mg atoms.

36 MATERIALS SCIENCE↗