Materials Data on LiCoS2 by Materials Project

LiCoS2 is Ilmenite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.41 Å) and three longer (2.47 Å) Li–S bond lengths. Co3+ is bonded to six S2- atoms to form edge-sharing CoS6 octahedra. There are three shorter (2.27 Å) and three longer (2.31 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+ and three equivalent Co3+ atoms to form distorted corner-sharing SLiCo3 tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Co3+ atoms.

二硫化钴锂（LiCoS₂）具有类钛铁矿结构，结晶于三方晶系R3m空间群，其结构为三维网状。一价锂离子（Li⁺）以矩形跷跷板型配位几何与四个二价硫离子（S²⁻）成键，其中存在1条键长为2.41 Å的短Li–S键与3条键长为2.47 Å的长Li–S键。三价钴离子（Co³⁺）与6个S²⁻成键，形成共边连接的CoS₆八面体配位结构，其Co–S键包含3条键长为2.27 Å的短键与3条键长为2.31 Å的长键。体系中存在两种不等价的S²⁻位点：在第一种S²⁻位点中，S²⁻与1个Li⁺及3个等价的Co³⁺成键，形成畸变的共角SLiCo₃四面体结构；在第二种S²⁻位点中，S²⁻以六配位几何构型与3个等价的Li⁺及3个等价的Co³⁺成键。

搜集汇总

背景与挑战

背景概述

该数据集由Materials Project提供，专注于材料LiCoS2的晶体结构数据。数据集详细描述了LiCoS2具有Ilmenite-like结构，属于三角晶系R3m空间群，并提供了原子键合信息，包括Li-S和Co-S的键长以及S原子的不等价位点键合环境。这些信息对于材料科学研究和应用具有重要参考价值。