Materials Data on La2CeSi2S8I by Materials Project

Abstract

CeLa2Si2S8I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. 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 2.92–3.32 Å. The Ce–I bond length is 3.34 Å. La3+ is bonded in a 9-coordinate geometry to eight S2- and one I1- atom. There are a spread of La–S bond distances ranging from 2.97–3.17 Å. The La–I bond length is 3.50 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 distorted rectangular see-saw-like geometry to three equivalent La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, two equivalent La3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ce3+, one La3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two equivalent La3+, and one Si4+ atom. I1- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent La3+ atoms.