Materials Data on FeNiS2 by Materials Project

Abstract

FeNiS2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.20 Å) and one longer (2.21 Å) Fe–S bond lengths. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Fe–S bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four S2- atoms. All Ni–S bond lengths are 2.24 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.23 Å) and two longer (2.24 Å) Ni–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Fe2+ and one Ni2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Fe2+ and three Ni2+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Fe2+ and two Ni2+ atoms.