Materials Data on Sr2SnS4 by Materials Project

Abstract

Sr2SnS4 crystallizes in the orthorhombic Ama2 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 2.97–3.48 Å. In the second Sr2+ site, Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share corners with six equivalent SrS7 pentagonal bipyramids, corners with three equivalent SnS4 tetrahedra, and edges with two equivalent SnS4 tetrahedra. There are a spread of Sr–S bond distances ranging from 2.89–3.48 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with three equivalent SrS7 pentagonal bipyramids and edges with two equivalent SrS7 pentagonal bipyramids. There are three shorter (2.42 Å) and one longer (2.45 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Sr2+ and one Sn4+ atom. In the second S2- site, S2- is bonded to four Sr2+ and one Sn4+ atom to form distorted SSr4Sn trigonal bipyramids that share corners with four equivalent SSr4Sn trigonal bipyramids, corners with three equivalent SSr3Sn trigonal pyramids, and edges with two equivalent SSr3Sn trigonal pyramids. In the third S2- site, S2- is bonded to three Sr2+ and one Sn4+ atom to form SSr3Sn trigonal pyramids that share corners with three equivalent SSr4Sn trigonal bipyramids, corners with two equivalent SSr3Sn trigonal pyramids, and edges with two equivalent SSr4Sn trigonal bipyramids.