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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsIn5S8 by Materials Project

CsIn5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–4.09 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.63 Å) and four longer (2.68 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of In–S bond distances ranging from 2.50–3.09 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of In–S bond distances ranging from 2.61–2.82 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three In3+ atoms. In the third S2- site, S2- is bonded to one Cs1+ and four In3+ atoms to form a mixture of distorted corner and edge-sharing SCsIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4In2S5 by Materials Project

Cs4In2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.41–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.48–3.84 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.43–4.04 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.09 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.44–2.55 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.43–2.57 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Cs1+ and two In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to five Cs1+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to six Cs1+ and one In3+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Cs1+ and one In3+ atom.

36 MATERIALS SCIENCE↗