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DOE OSTI2020

Materials Data on Cs2Mn3S4 by Materials Project

Cs2Mn3S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.62–3.89 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.46 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing MnS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.49 Å) Mn–S bond lengths. S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MnS2 by Materials Project

Cs2MnS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–3.71 Å. Mn2+ is bonded to four equivalent S2- atoms to form edge-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.46 Å. S2- is bonded in a 2-coordinate geometry to five equivalent Cs1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mn3S4 by Materials Project

Cs2Mn3S4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.68–3.77 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form edge-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.41 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.48 Å. In the third Mn2+ site, Mn2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing MnS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Mn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Mn2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗