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DOE OSTI2020

Materials Data on Mg(MnS2)2 by Materials Project

Mg(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Mg–S bond lengths are 2.45 Å. Mn3+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent MnS6 octahedra. There are two shorter (2.44 Å) and four longer (2.47 Å) Mn–S bond lengths. S2- is bonded to one Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing SMgMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mg(MnS2)2 by Materials Project

Mg(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. All Mg–S bond lengths are 2.45 Å. Mn3+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent MnS6 octahedra. There are four shorter (2.43 Å) and two longer (2.53 Å) Mn–S bond lengths. S2- is bonded to one Mg2+ and three equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing SMgMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗