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DOE OSTI · 1262567

Materials Data on Fe(NiS2)2 by Materials Project

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Abstract

FeNi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.12 Å. Ni+2.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.30 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Ni+2.50+ atoms.

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36 MATERIALS SCIENCEcrystal structureFe(NiS2)2Fe-Ni-S

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2020-07-15. Materials Data on Fe(NiS2)2 by Materials Project. https://doi.org/10.17188/1262567

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