Materials Data on BaFe2S2O by Materials Project

Abstract

BaFe2S2O crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ba2+ is bonded in a distorted water-like geometry to six equivalent S2- and two equivalent O2- atoms. There are four shorter (3.33 Å) and two longer (3.54 Å) Ba–S bond lengths. Both Ba–O bond lengths are 2.66 Å. Fe2+ is bonded to three equivalent S2- and one O2- atom to form a mixture of distorted corner and edge-sharing FeS3O tetrahedra. There are one shorter (2.47 Å) and two longer (2.48 Å) Fe–S bond lengths. The Fe–O bond length is 1.94 Å. S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three equivalent Fe2+ atoms. O2- is bonded to two equivalent Ba2+ and two equivalent Fe2+ atoms to form corner-sharing OBa2Fe2 tetrahedra.