Materials Data on CsCeSiS4 by Materials Project

Abstract

CsCeSiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.81 Å. Ce3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ce–S bond distances ranging from 2.88–2.95 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.11–2.14 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Cs1+, one Ce3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cs1+, one Ce3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two equivalent Ce3+, and one Si4+ atom.