Materials Data on BaSn2S3 by Materials Project

Abstract

BaSn2S3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.40 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.59 Å. There are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.59–3.19 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.49 Å) and two longer (2.73 Å) Sn–S bond lengths. In the third Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–2.70 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.62 Å) and two longer (2.66 Å) Sn–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sn2+ atoms. In the second S2- site, S2- is bonded to two equivalent Ba2+ and three Sn2+ atoms to form distorted SBa2Sn3 square pyramids that share corners with four equivalent SBa3Sn2 trigonal bipyramids, corners with four equivalent SBa2Sn2 trigonal pyramids, an edgeedge with one SBa3Sn tetrahedra, and edges with two equivalent SBa3Sn2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn2+ atoms. In the fourth S2- site, S2- is bonded to three Ba2+ and one Sn2+ atom to form distorted SBa3Sn tetrahedra that share corners with four equivalent SBa3Sn2 trigonal bipyramids, corners with four equivalent SBa2Sn2 trigonal pyramids, an edgeedge with one SBa2Sn3 square pyramid, and edges with two equivalent SBa3Sn2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Ba2+ and two Sn2+ atoms to form SBa3Sn2 trigonal bipyramids that share corners with two equivalent SBa2Sn3 square pyramids, corners with two equivalent SBa3Sn tetrahedra, corners with two equivalent SBa3Sn2 trigonal bipyramids, corners with three equivalent SBa2Sn2 trigonal pyramids, an edgeedge with one SBa2Sn3 square pyramid, an edgeedge with one SBa3Sn tetrahedra, and edges with three equivalent SBa3Sn2 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two Ba2+ and two Sn2+ atoms to form SBa2Sn2 trigonal pyramids that share corners with two equivalent SBa2Sn3 square pyramids, corners with two equivalent SBa3Sn tetrahedra, corners with three equivalent SBa3Sn2 trigonal bipyramids, and a cornercorner with one SBa2Sn2 trigonal pyramid.