Materials Data on Cs4In2S5 by Materials Project

Abstract

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.