Materials Data on Fe2SiS4 by Materials Project

Fe2SiS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eight FeS6 octahedra, corners with four equivalent SiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–S bond distances ranging from 2.42–2.53 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four equivalent FeS6 octahedra, corners with two equivalent SiS4 tetrahedra, edges with four FeS6 octahedra, and edges with two equivalent SiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–S bond distances ranging from 2.45–2.50 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.15 Å) and three longer (2.16 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Fe2+ and one Si4+ atom to form distorted corner-sharing SFe3Si trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Si4+ atom.

Fe₂SiS₄ 具有类尖晶石结构，结晶于正交晶系（orthorhombic）Pnma空间群。该结构为三维骨架结构。存在两种不等价的Fe²+位点。在第一个Fe²+位点中，Fe²+与六个S²-配位形成FeS₆八面体（FeS6 octahedra），该八面体与八个FeS₆八面体共顶点、与四个等价的SiS₄四面体共顶点、与两个等价的FeS₆八面体共棱，还与一个SiS₄四面体共棱。共顶点八面体的倾斜角范围为47°~53°。Fe-S键的键长分布区间为2.42~2.53 Å。在第二个Fe²+位点中，Fe²+与六个S²-配位形成FeS₆八面体（FeS6 octahedra），该八面体与四个等价的FeS₆八面体共顶点、与两个等价的SiS₄四面体共顶点、与四个FeS₆八面体共棱，还与两个等价的SiS₄四面体共棱。共顶点八面体的倾斜角范围为49°~53°。Fe-S键的键长分布区间为2.45~2.50 Å。Si⁴+与四个S²-配位形成SiS₄四面体（SiS4 tetrahedra），该四面体与六个FeS₆八面体共顶点、与三个FeS₆八面体共棱。共顶点八面体的倾斜角范围为58°~61°。Si-S键存在一个较短键长（2.15 Å）与三个较长键长（2.16 Å）。存在三种不等价的S²-位点。在第一个S²-位点中，S²-以矩形跷跷板状几何构型与三个Fe²+和一个Si⁴+配位。在第二个S²-位点中，S²-与三个Fe²+和一个Si⁴+配位，形成畸变的共顶点SFe₃Si三角锥。在第三个S²-位点中，S²-以矩形跷跷板状几何构型与三个Fe²+和一个Si⁴+配位。