Materials Data on Ce2SiS5 by Materials Project

Abstract

Ce2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.71–3.11 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.70–2.90 Å. Si4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.21–2.27 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted corner-sharing SCe3Si trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ce3+ atoms.