Materials Data on Co(NiS2)2 by Materials Project

CoNi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Co4+ is bonded to four equivalent S2- atoms to form CoS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Co–S bond lengths are 2.13 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Co4+ and three equivalent Ni2+ atoms.

CoNi₂S₄具有尖晶石结构，结晶于立方晶系Fd-3m空间群，其结构为三维框架结构。四价钴离子（Co⁴+）与四个等价的二价硫离子（S²⁻）配位，形成CoS₄四面体；该四面体与十二个等价的NiS₆八面体共顶点，共顶点八面体的倾斜角为57°。所有Co-S键的键长均为2.13 Å。二价镍离子（Ni²+）与六个等价的二价硫离子配位，形成NiS₆八面体；该八面体与六个等价的CoS₄四面体共顶点，同时与六个等价的NiS₆八面体共边，所有Ni-S键的键长均为2.29 Å。二价硫离子以畸变的矩形跷跷板状配位几何，与一个四价钴离子和三个等价的二价镍离子成键。

搜集汇总

背景与挑战

背景概述

该数据集提供了CoNi2S4材料的晶体结构数据，显示其具有尖晶石结构，属于立方Fd-3m空间群。具体描述了Co4+和Ni2+离子与硫原子的键合方式，包括CoS4四面体和NiS6八面体的几何构型、共享关系以及键长参数（如Co–S键长为2.13 Å，Ni–S键长为2.29 Å），突出了材料的三维结构和原子级相互作用细节。