Materials Data on Rb3FeS3 by Materials Project

Abstract

Rb3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.28–3.73 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.58 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.35–3.97 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to seven Rb1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to six Rb1+ and one Fe3+ atom.