Materials Data on CsFe2S3 by Materials Project

Abstract

CsFe2S3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.56–3.98 Å. Fe+2.50+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.18 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Fe+2.50+ atoms.