Materials Data on Fe3(SnS4)2 by Materials Project

Fe3(SnS4)2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.44 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 49–67°. There are two shorter (2.27 Å) and two longer (2.37 Å) Fe–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.55–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe+2.67+ and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.67+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.67+ and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Fe+2.67+ and two equivalent Sn4+ atoms.

Fe₃(SnS₄)₂为β-硫化铟衍生结构，结晶于正交晶系（orthorhombic）的Imm2空间群（space group）。该结构为三维框架结构。存在两个不等价的Fe⁺2.67+位点。在第一个Fe⁺2.67+位点中，Fe⁺2.67+与六个S²-原子配位，形成FeS₆八面体（octahedra），该八面体与三个等价的FeS₄四面体（tetrahedra）共享顶点、与两个等价的FeS₆八面体共享棱，同时与四个等价的SnS₆八面体共享棱。Fe-S键的键长（bond distance）分布范围为2.25~2.44 Å。在第二个Fe⁺2.67+位点中，Fe⁺2.67+与四个S²-原子配位，形成FeS₄四面体，该四面体与六个等价的FeS₆八面体以及六个等价的SnS₆八面体共享顶点。共享顶点的八面体倾斜角（tilt angle）范围为49°~67°。Fe-S键存在两组键长，分别为两个较短的2.27 Å和两个较长的2.37 Å。Sn⁴+与六个S²-原子配位，形成SnS₆八面体，该八面体与三个等价的FeS₄四面体共享顶点、与两个等价的SnS₆八面体共享棱，同时与四个等价的FeS₆八面体共享棱。Sn-S键的键长分布范围为2.55~2.64 Å。存在四个不等价的S²-位点：在第一个S²-位点中，S²-以扭曲矩形跷跷板型配位几何（coordination geometry）与两个Fe⁺2.67+以及两个等价的Sn⁴+原子配位；在第二个S²-位点中，S²-以扭曲矩形跷跷板型配位几何与三个Fe⁺2.67+以及一个Sn⁴+原子配位；在第三个S²-位点中，S²-以三配位几何与两个等价的Fe⁺2.67+以及一个Sn⁴+原子配位；在第四个S²-位点中，S²-以三配位几何与一个Fe⁺2.67+以及两个等价的Sn⁴+原子配位。