Materials Data on Ba(FeS2)2 by Materials Project

Abstract

BaFe2S4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent S2- atoms to form BaS12 cuboctahedra that share corners with eight equivalent FeS4 tetrahedra, edges with eight equivalent BaS12 cuboctahedra, edges with eight equivalent FeS4 tetrahedra, and faces with two equivalent BaS12 cuboctahedra. There are four shorter (3.30 Å) and eight longer (3.57 Å) Ba–S bond lengths. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent BaS12 cuboctahedra, edges with four equivalent BaS12 cuboctahedra, and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.14 Å. S2- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two equivalent Fe3+ atoms.