Layered Quaternary Germanides—Synthesis and Crystal and Electronic Structures of AELi2In2Ge2 (AE = Sr, Ba, Eu),Inorganic Chemistry

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Layered Quaternary Germanides—Synthesis and Crystal and Electronic Structures of AELi2In2Ge2 (AE = Sr, Ba, Eu)
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2019-05-29 00:00:00 , DOI: 10.1021/acs.inorgchem.9b00588
Alexander Ovchinnikov _{1,

2} , Svilen Bobev ₁

Affiliation

Three new quaternary germanides with the composition AELi₂In₂Ge₂ (AE = Sr, Ba, Eu) have been synthesized and structurally characterized. The layered crystal structure of these phases features homoatomic In–In bonding, but there are no direct Ge–Ge bonds. Such a crystallographic arrangement can be regarded as an ordered quaternary derivative of the CaCu₄P₂ structure (trigonal syngony, Pearson code hR7). Comprehensive analysis of the structural genealogy suggests relationships with the structures of other layered pnictides and chalcogenides, which are discussed. Partitioning of the available valence electrons and the assignment of the formal charges indicate that the composition of the new germanides is charge-balanced. First-principles calculations and electrical transport measurements indicate poor metallic behavior, resulting from significant hybridization of the electronic states.

中文翻译：

层状四元锗化物— AE Li ₂ In ₂ Ge ₂（AE = Sr，Ba，Eu）的合成以及晶体和电子结构

合成了三种新的具有AE Li ₂ In ₂ Ge ₂（AE = Sr，Ba，Eu）的四元锗化物并对其结构进行了表征。这些相的层状晶体结构具有同原子的In-In键，但没有直接的Ge-Ge键。可以将这种晶体学排列视为CaCu ₄ P ₂结构的有序四元导数（三角同系，皮尔逊码hR7）。对结构谱系的综合分析表明，它与其他层状pnictides和硫属元素化物的结构有相关性，对此进行了讨论。可用价电子的划分和形式电荷的分配表明，新锗化物的组成是电荷平衡的。第一性原理计算和电迁移测量表明，由于电子态的显着杂化，导致金属性能较差。

更新日期：2019-05-29

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