Materials Data on Sr2ZnS3 by Materials Project

Abstract

Sr2ZnS3 crystallizes in the orthorhombic Pna2_1 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 2.94–3.26 Å. In the second Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share corners with four equivalent SrS7 pentagonal bipyramids, edges with two equivalent SrS7 pentagonal bipyramids, edges with four equivalent ZnS4 tetrahedra, and faces with two equivalent SrS7 pentagonal bipyramids. There are a spread of Sr–S bond distances ranging from 3.03–3.16 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and edges with four equivalent SrS7 pentagonal bipyramids. There are a spread of Zn–S bond distances ranging from 2.34–2.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Sr2+ and one Zn2+ atom to form a mixture of distorted edge, face, and corner-sharing SSr5Zn octahedra. The corner-sharing octahedra tilt angles range from 22–55°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Zn2+ atoms. In the third S2- site, S2- is bonded to five Sr2+ and one Zn2+ atom to form a mixture of distorted edge, face, and corner-sharing SSr5Zn octahedra. The corner-sharing octahedra tilt angles range from 54–55°.