Materials Data on Ce3Si2S8I by Materials Project

Abstract

Ce3(SiS4)2I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.94–3.11 Å. The Ce–I bond length is 3.49 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of Ce–S bond distances ranging from 2.91–3.29 Å. The Ce–I bond length is 3.30 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ce3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. I1- is bonded in a 3-coordinate geometry to three Ce3+ atoms.