Materials Data on FeNiSb4 by Materials Project
FeNiSb4 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Sb+1.25- atoms to form FeSb6 octahedra that share corners with eight equivalent NiSb6 octahedra and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.54 Å) and four longer (2.57 Å) Fe–Sb bond lengths. Ni2+ is bonded to six Sb+1.25- atoms to form NiSb6 octahedra that share corners with eight equivalent FeSb6 octahedra and edges with two equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Ni–Sb bond lengths are 2.60 Å. There are two inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 4-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the second Sb+1.25- site, Sb+1.25- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.