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MnS2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mn4+ is bonded to four equivalent S2- atoms to form corner-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.10 Å. S2- is bonded in a bent 120 degrees geometry to two equivalent Mn4+ atoms.
Ca(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S2- atoms to form CaS6 octahedra that share corners with six equivalent MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–S bond lengths are 2.67 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Mn–S bond lengths are 2.31 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six MnS6 octahedra. All Mn–S bond lengths are 2.39 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mn+3.50+ atoms.
Ca(MnS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–S bond lengths are 2.65 Å. Mn3+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent MnS6 octahedra. All Mn–S bond lengths are 2.49 Å. S2- is bonded to one Ca2+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing SCaMn3 tetrahedra.
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.
Mg(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Mg–S bond lengths are 2.58 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six MnS6 octahedra. All Mn–S bond lengths are 2.35 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Mn–S bond lengths are 2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.50+ atoms.
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.
Ca(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.83 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.34 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing MnS6 octahedra. All Mn–S bond lengths are 2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.50+ atoms.