Materials Data on Y(FeS2)2 by Materials Project

Y(FeS2)2 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent FeS6 octahedra. All Y–S bond lengths are 2.68 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent YS6 octahedra and corners with six equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are two shorter (2.27 Å) and two longer (2.35 Å) Fe–S bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent YS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.34–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Y3+ and three Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Y3+ and two Fe+2.50+ atoms.

Y(FeS₂)₂为类尖晶石结构，结晶于单斜晶系C2/c空间群。该结构为三维骨架结构。Y³⁺与六个S²⁻配位形成YS₆八面体，该八面体与六个等价的FeS₄四面体共顶点、与两个等价的YS₆八面体共棱，同时与四个等价的FeS₆八面体共棱。所有Y–S键长均为2.68 Å。体系中存在两个不等价的Fe².50+位点：在第一个Fe².50+位点处，Fe².50+与四个S²⁻配位形成FeS₄四面体，该四面体与六个等价的YS₆八面体以及六个等价的FeS₆八面体共顶点，共顶点八面体的倾斜角范围为46°至66°，该位点的Fe–S键存在两个较短键长（2.27 Å）与两个较长键长（2.35 Å）；在第二个Fe².50+位点处，Fe².50+与六个S²⁻配位形成FeS₆八面体，该八面体与六个等价的FeS₄四面体共顶点、与两个等价的FeS₆八面体共棱，同时与四个等价的YS₆八面体共棱，该位点的Fe–S键距分布范围为2.34 Å至2.48 Å。体系中还存在两个不等价的S²⁻位点：在第一个S²⁻位点处，S²⁻以矩形跷跷板型配位几何与一个Y³⁺及三个Fe².50+原子配位；在第二个S²⁻位点处，S²⁻以矩形跷跷板型配位几何与两个等价的Y³⁺及两个Fe².50+原子配位。