Materials Data on BaCe2FeS5 by Materials Project

Abstract

BaCe2FeS5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten S2- atoms. All Ba–S bond lengths are 3.35 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.77–3.03 Å. Fe2+ is bonded in a distorted tetrahedral geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.26 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Ce3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Ce3+ atoms to form corner-sharing SBa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.