Materials Data on Sr2Ga2S5 by Materials Project

Abstract

Sr2Ga2S5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.01–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 2.97–3.33 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.36 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.37 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Sr2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded to four Sr2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SSr4Ga trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded to four Sr2+ and one Ga3+ atom to form distorted SSr4Ga trigonal bipyramids that share corners with seven SSr4Ga trigonal bipyramids and edges with six SSr3Ga2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Sr2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SSr3Ga2 trigonal bipyramids.