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DOE OSTI2020

Materials Data on Cs(CoS)2 by Materials Project

Cs(CoS)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Cs–S bond lengths are 3.55 Å. Co+1.50+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CoS4 tetrahedra. All Co–S bond lengths are 2.23 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Co+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Co3S4 by Materials Project

Cs2Co3S4 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 3.55–3.59 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CoS4 tetrahedra. There are two shorter (2.17 Å) and two longer (2.22 Å) Co–S bond lengths. In the second Co2+ site, Co2+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing CoS4 tetrahedra. All Co–S bond lengths are 2.20 Å. S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CoS2 by Materials Project

Cs2CoS2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.47–3.84 Å. Co2+ is bonded to four equivalent S2- atoms to form distorted edge-sharing CoS4 tetrahedra. All Co–S bond lengths are 2.32 Å. S2- is bonded in a 2-coordinate geometry to six equivalent Cs1+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗