Materials Data on Ba2FeS3 by Materials Project

Abstract

Ba2FeS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.59 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent BaS7 pentagonal bipyramids, a cornercorner with one FeS4 tetrahedra, edges with four equivalent BaS7 pentagonal bipyramids, and edges with four equivalent FeS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.14–3.20 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one BaS7 pentagonal bipyramid, corners with two equivalent FeS4 tetrahedra, and edges with four equivalent BaS7 pentagonal bipyramids. There are three shorter (2.23 Å) and one longer (2.25 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted edge, corner, and face-sharing SBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 27–60°. In the second S2- site, S2- is bonded to five Ba2+ and one Fe2+ atom to form a mixture of distorted edge, corner, and face-sharing SBa5Fe octahedra. The corner-sharing octahedra tilt angles range from 27–60°. In the third S2- site, S2- is bonded in a 2-coordinate geometry to five Ba2+ and two equivalent Fe2+ atoms.