Materials Data on Ba2FeSbS5 by Materials Project

Abstract

Ba2SbFeS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.36 Å. Fe3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.21–2.28 Å. Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Fe3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing SBa4Sb square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Sb3+ atom.