Materials Data on Sc2FeS4 by Materials Project

FeSc2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent ScS6 octahedra. All Sc–S bond lengths are 2.59 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.34 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sc3+ and one Fe2+ atom.

FeSc₂S₄ 具有尖晶石结构（Spinel），结晶于立方晶系Fd-3m空间群。其结构为三维网状结构。Sc³+与六个等价的S²-离子配位，形成ScS₆八面体，该八面体与六个等价的FeS₄四面体共享配位顶角，同时与六个等价的ScS₆八面体共享配位棱边。所有Sc-S键长均为2.59埃。Fe²+与四个等价的S²-离子配位，形成FeS₄四面体，该四面体与十二个等价的ScS₆八面体共享配位顶角。共享顶角的八面体倾斜角为56°。所有Fe-S键长均为2.34埃。S²-以畸变的矩形跷跷板型配位几何构型，与三个等价的Sc³+和一个Fe²+原子成键。