Materials Data on FeNiS4 by Materials Project

Abstract

FeNiS4 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 NiS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–S bond distances ranging from 2.25–2.29 Å. Ni4+ is bonded to six S+1.75- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra and corners with eight equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ni–S bond distances ranging from 2.34–2.36 Å. 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 one Fe3+, two equivalent Ni4+, and one S+1.75- atom. The S–S bond length is 2.10 Å. In the second S+1.75- site, S+1.75- is bonded in a 4-coordinate geometry to two equivalent Fe3+, one Ni4+, and one S+1.75- atom. The S–S bond length is 2.20 Å.