Materials Data on FeCoS4 by Materials Project

Abstract

FeCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six S+1.75- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra and corners with eight equivalent CoS6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Fe–S bond distances ranging from 2.25–2.27 Å. Co4+ is bonded to six S+1.75- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra and corners with eight equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.29 Å) and four longer (2.30 Å) Co–S bond lengths. There are two inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Co4+ atom. In the second S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to one Fe3+, two equivalent Co4+, and one S+1.75- atom. The S–S bond length is 2.16 Å.