Materials Data on Ba7(Fe3S7)2 by Materials Project

Abstract

Ba7Fe6S14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.51 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.66 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.31 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.35 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.24–2.34 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Ba2+ and one Fe+2.33+ atom to form distorted corner-sharing SBa4Fe square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Fe+2.33+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.33+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe+2.33+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and two Fe+2.33+ atoms.