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DOE OSTI2020

Materials Data on MgS2 by Materials Project

MgS2 is Marcasite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six S1- atoms to form edge-sharing MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.58–2.65 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one S1- atom. The S–S bond length is 2.10 Å. In the second S1- site, S1- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one S1- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on MgS2 by Materials Project

MgS2 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S1- atoms to form edge-sharing MgS6 octahedra. All Mg–S bond lengths are 2.61 Å. S1- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one S1- atom. The S–S bond length is 2.10 Å.

36 MATERIALS SCIENCE↗