Materials Data on Fe(NiS2)2 by Materials Project

FeNi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.12 Å. Ni+2.50+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.30 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three equivalent Ni+2.50+ atoms.

FeNi₂S₄ 具有尖晶石（Spinel）结构，结晶于立方晶系Fd-3m空间群，其晶体结构为三维框架。三价铁离子（Fe³+）与四个等价的二价硫离子（S²-）配位形成FeS₄四面体，该四面体与十二个等价的NiS₆八面体共享配位顶角。共享顶角的八面体倾斜角为56°。所有Fe-S键长均为2.12 Å（埃）。镍离子的平均氧化态为+2.50（Ni².5+），其与六个等价的S²-配位形成NiS₆八面体，该八面体既与六个等价的FeS₄四面体共享配位顶角，又与六个等价的NiS₆八面体共享配位棱边。所有Ni-S键长均为2.30 Å（埃）。S²- 以畸变矩形跷跷板型配位几何，与一个Fe³+以及三个等价的Ni².5+配位结合。

搜集汇总

背景与挑战

背景概述

该数据集描述了FeNi2S4材料的晶体结构和键合信息。该材料具有Spinel结构，空间群为立方Fd-3m，呈三维晶体结构，其中Fe3+形成四面体与NiS6八面体共享角，Ni+2.50+形成八面体并共享边，S2-原子呈现扭曲的几何配位。