Materials Data on Sr2SiS4 by Materials Project

Abstract

Sr2SiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.97–3.52 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.05–3.48 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.13 Å) and one longer (2.14 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Sr2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Si4+ atom. In the third S2- site, S2- is bonded to four Sr2+ and one Si4+ atom to form a mixture of distorted face, edge, and corner-sharing SSr4Si square pyramids.