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DOE OSTI2020

Materials Data on Ca(MnS2)4 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca(MnS2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn2S5 by Materials Project

CaMn2S5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.88–3.08 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.07 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.16–2.36 Å. In the second Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.18–2.36 Å. In the third Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.19–2.35 Å. In the fourth Mn4+ site, Mn4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MnS5 trigonal bipyramids. There are a spread of Mn–S bond distances ranging from 2.16–2.37 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing SCa2Mn2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two Mn4+ atoms to form distorted corner-sharing SCa2Mn2 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn4+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Mn4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca(MnS2)2 by Materials Project

Ca(MnS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd 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 octahedra tilt angles range from 53–65°. All Ca–S bond lengths are 2.68 Å. Mn3+ is bonded to six equivalent S2- atoms to form distorted MnS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent MnS6 octahedra. There are four shorter (2.36 Å) and two longer (2.90 Å) Mn–S bond lengths. S2- is bonded to one Ca2+ and three equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing SCaMn3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca(MnS2)4 by Materials Project

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMnS2 by Materials Project

CaMnS2 is Caswellsilverite structured and 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, edges with six equivalent CaS6 octahedra, and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ca–S bond lengths are 2.81 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CaS6 octahedra, edges with six equivalent CaS6 octahedra, and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–S bond lengths are 2.64 Å. S2- is bonded to three equivalent Ca2+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing SCa3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗