Materials Data on Ba6Fe8S15 by Materials Project

Abstract

Ba6Fe8S15 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.07–3.37 Å. Fe+2.25+ 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 2.21–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Fe+2.25+ atoms. In the second S2- site, S2- is bonded to six Ba2+ atoms to form corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Fe+2.25+ atoms to form distorted corner-sharing SBa2Fe4 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Fe+2.25+ atoms.