Materials Data on FeNiS2 by Materials Project

Abstract

FeNiS2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with twelve equivalent NiS6 octahedra, edges with six equivalent FeS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.30 Å) and four longer (2.31 Å) Fe–S bond lengths. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve equivalent FeS6 octahedra, edges with six equivalent NiS6 octahedra, and faces with two equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.40 Å) and four longer (2.41 Å) Ni–S bond lengths. S2- is bonded in a 6-coordinate geometry to three equivalent Fe2+ and three equivalent Ni2+ atoms.