Materials Data on Sr(InS2)2 by Materials Project

Abstract

SrIn2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.14 Å) and four longer (3.24 Å) Sr–S bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.12 Å) and four longer (3.27 Å) Sr–S bond lengths. In the third 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 3.14–3.27 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.45–2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SSr2In2 trigonal pyramids. In the second S2- site, S2- is bonded to two Sr2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SSr2In2 trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent In3+ atoms.