Materials Data on Fe4NiSe10 by Materials Project
Fe4NiSe10 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are one shorter (2.38 Å) and five longer (2.39 Å) Fe–Se bond lengths. In the second Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with four equivalent FeSe6 octahedra, corners with four equivalent NiSe6 octahedra, and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–Se bond distances ranging from 2.35–2.40 Å. In the third Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share corners with eight equivalent NiSe6 octahedra and edges with two equivalent FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.35 Å) and four longer (2.38 Å) Fe–Se bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Fe–Se bond distances ranging from 2.37–2.39 Å. In the fifth Fe3+ site, Fe3+ is bonded to six Se+1.40- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.38 Å) and four longer (2.39 Å) Fe–Se bond lengths. Ni2+ is bonded to six Se+1.40- atoms to form NiSe6 octahedra that share corners with eight FeSe6 octahedra and edges with two equivalent NiSe6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.42 Å) and five longer (2.43 Å) Ni–Se bond lengths. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the fifth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.