Materials Data on Ba2SnS3F2 by Materials Project

Ba2SnS3F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to one S2- and four equivalent F1- atoms. The Ba–S bond length is 3.40 Å. All Ba–F bond lengths are 2.71 Å. Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.37–2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Sn4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sn4+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of corner and edge-sharing FBa4 tetrahedra.