Materials Data on Cs3(FeS2)2 by Materials Project

Abstract

Cs3Fe2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.00 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Cs–S bond distances ranging from 3.42–3.84 Å. Fe+2.50+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe+2.50+ atoms.