Materials Data on Fe2SnS4 by Materials Project

Fe2SnS4 is Ilmenite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ 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 44–66°. There are two shorter (2.14 Å) and two longer (2.22 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ 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 SnS6 octahedra. There are two shorter (2.34 Å) and four longer (2.36 Å) Fe–S bond lengths. Sn2+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent FeS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. All Sn–S bond lengths are 2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn2+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Sn2+ atom.

Fe₂SnS₄为钛铁矿型（Ilmenite-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。存在两个非等价的三价铁（Fe³+）位点。在第一个Fe³+位点中，Fe³+与四个二价硫（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范围为44°~66°。Fe–S键长包含两个较短的键（2.14 Å）与两个较长的键（2.22 Å）。在第二个Fe³+位点中，Fe³+与六个S²-原子配位，形成FeS₆八面体，该八面体与六个等价的FeS₄四面体共享顶点，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键长包含两个较短的键（2.34 Å）与四个较长的键（2.36 Å）。二价锡（Sn²+）与六个S²-原子配位，形成SnS₆八面体，该八面体与六个等价的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。所有Sn–S键长均为2.59 Å。存在两个非等价的S²-位点。在第一个S²-位点中，S²-以矩形跷跷板型配位几何与两个Fe³+以及两个等价的Sn²+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Fe³+以及一个Sn²+原子配位。