Materials Data on Fe4Te3S by Materials Project

(FeTe)2Fe2TeS crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Fe2TeS sheet oriented in the (0, 0, 1) direction and one FeTe sheet oriented in the (0, 0, 1) direction. In the Fe2TeS sheet, Fe2+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form a mixture of distorted corner and edge-sharing FeTe2S2 tetrahedra. Both Fe–Te bond lengths are 2.48 Å. Both Fe–S bond lengths are 2.15 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. S2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the FeTe sheet, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. All Fe–Te bond lengths are 2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms.

(FeTe)₂Fe₂TeS结晶于四方晶系P4mm空间群。该材料为二维结构，包含沿(0, 0, 1)方向取向的一层Fe₂TeS片层与一层FeTe片层。在Fe₂TeS片层中，Fe²+与两个等价的Te²-及两个等价的S²-成键，形成兼具畸变共顶与共边特征的FeTe₂S₂四面体。两处Fe-Te键长均为2.48埃，两处Fe-S键长均为2.15埃。Te²-以四配位几何结构与四个等价的Fe²+成键；S²-同样以四配位几何结构与四个等价的Fe²+成键。在FeTe片层中，Fe²+以四配位几何结构与四个Te²-原子成键，所有Fe-Te键长均为2.58埃。该体系存在两个不等价的Te²-位点：在第一个Te²-位点中，Te²-以四配位几何结构与四个等价的Fe²+成键；在第二个Te²-位点中，Te²-同样以四配位几何结构与四个等价的Fe²+成键。