Zintl相化合物是一类具有“盐”结构的极性金属间化合物，其结构符合“电子晶体-声子玻璃”的概念，因而近年来成为热电材料研究领域的热点。本项目拟采用ds区、非ds区过渡金属与锑构筑阴离子结构，碱金属或碱土金属为阳离子构筑新型四元Zintl相化合物。利用ds区与非ds区过渡金属的电子结构差异，借助阳离子的化学剪裁作用，实现对化合物的晶体结构与电子结构的设计与调控。结合多种测试手段，系统研究化合物的热电性能。此外，借助第一性原理计算与热输运物理模型，深入分析化合物的电子结构和声子散射机制，建立化合物的晶体结构、化学构成与热电性能之间的关联。因此，该研究工作的开展，有利于Zintl相热电材料的进一步发展，并为新型金属间化合物热电材料的研发提供重要参考。

As salt-like polar intermetallic compounds, Zintl compounds are promising candidates that satisfy the "electron-crystal phonon-glass" concept. Recently, significant research attention has been obtained in the area of thermoelectrics. In this study, we propose to design and synthesize the novel quaternary transition metal-antimony based Zintl compounds, in which anionic structures are constructed by d10 transition metal, non-d10 transition metal and antimony whereas cations are provided by alkalis or alkaline earth metals. The crystal and electronic structures can be tailored by adjusting the ionic interactions of cations and/or the difference between transition metals. The thermoelectric properties will be measured and evaluated, with electronic structures and phonon transport investigated using DFT (Density Function Theory) calculations and thermal transport physics models. Through the experimental and theoretical work, we aim to reveal the correlation between the crystal structure, chemical compositions and thermoelectric properties. We believe that this proposed work will not only advance the understanding of Zintl thermoelectrics, but provide useful reference for design and synthesis of intermetallic materials as well.