Materials Data on Fe2GeS4 by Materials Project

Fe2GeS4 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 four equivalent FeS6 octahedra, corners with two equivalent GeS4 tetrahedra, edges with four FeS6 octahedra, and edges with two equivalent GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–S bond distances ranging from 2.20–2.38 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with eight FeS6 octahedra, corners with four equivalent GeS4 tetrahedra, edges with two equivalent FeS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–S bond distances ranging from 2.22–2.51 Å. Ge4+ is bonded to four S2- atoms to form distorted GeS4 tetrahedra that share corners with six FeS6 octahedra and edges with three FeS6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are three shorter (2.26 Å) and one longer (2.27 Å) Ge–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 Ge4+ atom. In the second S2- site, S2- is bonded to three Fe2+ and one Ge4+ atom to form corner-sharing SFe3Ge tetrahedra. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe2+ and one Ge4+ atom.

Fe₂GeS₄具有类尖晶石结构，结晶于正交晶系Pnma空间群。该结构为三维骨架结构，存在两个不等价的Fe²+位点。在第一个Fe²+位点中，Fe²+与六个S²-原子配位，形成FeS₆八面体；该八面体与四个等价的FeS₆八面体共享顶点、与两个等价的GeS₄四面体共享顶点，同时与四个FeS₆八面体共享边、与两个等价的GeS₄四面体共享边。八面体间的顶点共享倾斜角范围为49°~50°，Fe–S键的键长分布在2.20~2.38 Å之间。
在第二个Fe²+位点中，Fe²+与六个S²-原子配位，形成FeS₆八面体；该八面体与八个FeS₆八面体共享顶点、与四个等价的GeS₄四面体共享顶点，同时与两个等价的FeS₆八面体共享边、与一个GeS₄四面体共享边。八面体间的顶点共享倾斜角范围为47°~50°，Fe–S键的键长分布在2.22~2.51 Å之间。
Ge⁴+与四个S²-原子配位，形成畸变的GeS₄四面体；该四面体与六个FeS₆八面体共享顶点、与三个FeS₆八面体共享边。八面体间的顶点共享倾斜角范围为67°~69°，Ge–S键存在三个较短键长（2.26 Å）与一个较长键长（2.27 Å）。
该体系存在三个不等价的S²-位点。在第一个S²-位点中，S²-以矩形跷跷板型配位几何与三个Fe²+和一个Ge⁴+原子配位。在第二个S²-位点中，S²-与三个Fe²+和一个Ge⁴+原子配位，形成共享顶点的SFe₃Ge四面体。在第三个S²-位点中，S²-以矩形跷跷板型配位几何与三个Fe²+和一个Ge⁴+原子配位。

搜集汇总

背景与挑战

背景概述

该数据集总结了Fe2GeS4材料的晶体结构数据，属于类尖晶石结构，正交晶系Pnma空间群。其关键特点包括：两个不等价铁位点形成八面体配位，锗位点形成扭曲四面体配位，以及硫位点的多种配位几何，详细描述了原子间的键合方式和键长范围。