Materials Data on Yb2FeS4 by Materials Project

FeYb2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Yb+2.50+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent YbS6 octahedra. All Yb–S bond lengths are 2.80 Å. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Fe–S bond lengths are 2.24 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Yb+2.50+ and one Fe3+ atom.

FeYb₂S₄为尖晶石结构，结晶于立方晶系Fd-3m空间群。该结构为三维骨架结构。氧化态为+2.50的镱离子（Yb⁺2.50+）与六个等价的硫离子（S²⁻）配位，形成YbS₆八面体；该八面体与六个等价的FeS₄四面体共顶点，同时与六个等价的YbS₆八面体共边。所有Yb–S键长均为2.80埃（Å）。三价铁离子（Fe³+）与四个等价的硫离子配位，形成FeS₄四面体；该四面体与十二个等价的YbS₆八面体共顶点。共顶点八面体的倾斜角为53°。所有Fe–S键长均为2.24埃（Å）。硫离子以矩形跷跷板型配位几何，与三个等价的Yb⁺2.50+及一个Fe³+原子成键。