Materials Data on BaFe2S3 by Materials Project

Abstract

BaFe2S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.64 Å. Fe2+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. All Fe–S bond lengths are 2.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Fe2+ atoms.