Materials Data on Fe3NiSb8 by Materials Project

Fe3NiSb8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.38- atoms to form FeSb6 octahedra that share corners with four equivalent FeSb6 octahedra, corners with four equivalent NiSb6 octahedra, and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–Sb bond distances ranging from 2.53–2.59 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.38- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.56 Å) and four longer (2.58 Å) Fe–Sb bond lengths. Ni2+ is bonded to six Sb+1.38- 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 51–53°. There are four shorter (2.60 Å) and two longer (2.62 Å) Ni–Sb bond lengths. There are four inequivalent Sb+1.38- sites. In the first Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the second Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the third Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.