Materials Data on Fe2RhS4 by Materials Project

Fe2RhS4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. 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 FeS6 octahedra and corners with six equivalent RhS6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are two shorter (2.17 Å) and two longer (2.21 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 RhS6 octahedra. There are two shorter (2.27 Å) and four longer (2.30 Å) Fe–S bond lengths. Rh3+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent RhS6 octahedra, and edges with four equivalent FeS6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Rh–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe+2.50+ and two equivalent Rh3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Rh3+ atom.

Fe₂RhS₄ 具有类尖晶石（spinel-like）结构，结晶于正交晶系（orthorhombic）的Imma空间群。该结构为三维空间结构。体系中存在两个不等价的Fe².⁵⁺配位位点。在第一个Fe².⁵⁺位点中，Fe².⁵⁺与四个S²⁻原子配位，形成FeS₄四面体；该四面体分别与六个等价的FeS₆八面体、六个等价的RhS₆八面体通过角共享方式连接。角共享八面体的倾斜角范围为53°~60°。Fe–S键存在两组键长：两个较短键长为2.17 Å，两个较长键长为2.21 Å。在第二个Fe².⁵⁺位点中，Fe².⁵⁺与六个S²⁻原子配位，形成FeS₆八面体；该八面体分别与六个等价的FeS₄四面体进行角共享，与两个等价的FeS₆八面体进行边共享，同时与四个等价的RhS₆八面体进行边共享。Fe–S键同样存在两组键长：两个较短键长为2.27 Å，四个较长键长为2.30 Å。Rh³⁺与六个S²⁻原子配位，形成RhS₆八面体；该八面体分别与六个等价的FeS₄四面体进行角共享，与两个等价的RhS₆八面体进行边共享，同时与四个等价的FeS₆八面体进行边共享。Rh–S键存在两组键长：四个较短键长为2.37 Å，两个较长键长为2.38 Å。体系中存在两个不等价的S²⁻配位位点。在第一个S²⁻位点中，S²⁻以畸变矩形跷跷板型配位几何与两个Fe².⁵⁺原子及两个等价的Rh³⁺原子配位。在第二个S²⁻位点中，S²⁻以矩形跷跷板型配位几何与三个Fe².⁵⁺原子及一个Rh³⁺原子配位。