Materials Data on CsInS2 by Materials Project

Abstract

CsInS2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.10 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.49–2.52 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.51 Å) In–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two In3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent In3+ atoms.