Materials Data on Ba(FeS2)2 by Materials Project

Abstract

BaFe2S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve S2- atoms. There are a spread of Ba–S bond distances ranging from 3.30–3.88 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 two shorter (2.13 Å) and two longer (2.14 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.13 Å) and three longer (2.14 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and two Fe3+ atoms.