Materials Data on Rb4Fe2S5 by Materials Project

Abstract

Rb4Fe2S5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first 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 3.24–3.80 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 3.24–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Rb–S bond distances ranging from 3.24–3.87 Å. In the fourth 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 3.26–3.74 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.23–2.27 Å. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.25 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to six Rb1+ and one Fe3+ atom to form distorted SRb6Fe pentagonal bipyramids that share corners with two equivalent SRb4Fe2 octahedra, a cornercorner with one SRb6Fe pentagonal bipyramid, an edgeedge with one SRb4Fe2 octahedra, edges with four SRb6Fe pentagonal bipyramids, and faces with two equivalent SRb6Fe pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–67°. In the second S2- site, S2- is bonded to six Rb1+ and one Fe3+ atom to form distorted SRb6Fe pentagonal bipyramids that share corners with two equivalent SRb4Fe2 octahedra, a cornercorner with one SRb6Fe pentagonal bipyramid, edges with two equivalent SRb4Fe2 octahedra, edges with three SRb6Fe pentagonal bipyramids, and faces with two equivalent SRb6Fe pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–73°. In the third S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Rb1+ and two Fe3+ atoms. In the fifth S2- site, S2- is bonded to four Rb1+ and two equivalent Fe3+ atoms to form distorted SRb4Fe2 octahedra that share corners with four SRb6Fe pentagonal bipyramids, edges with two equivalent SRb4Fe2 octahedra, and edges with three SRb6Fe pentagonal bipyramids.