Materials Data on BaPr2FeS5 by Materials Project

Abstract

BaPr2FeS5 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. There are two shorter (3.38 Å) and eight longer (3.40 Å) Ba–S bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.08 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 Pr3+, and one Fe2+ atom. In the second S2- site, S2- is bonded to two equivalent Ba2+ and four equivalent Pr3+ atoms to form corner-sharing SBa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.