Site-Preference among Three Anions in the Quaternary BaAl4-Type Structure: Experimental and Computational Investigations for BaLi_(1.09)(1)In_(0.91)Ge2

摘要

Zintl phases and polar intermetallics including lithium atoms can offer not only a good opportunity to investigate the correlation among crystal structure, chemical bonding, and physical properties given the unique role of lithium acting as a "zwitter" ion, but be considered as electrode materials for Li-ion batteries and as thermoelectric materials. Since a lithium atom can play a role as either a cation or an anion, various tetrelide phases containing lithium substitution or insertions have been synthesized, and their characteristics have been investigated using both experimental and theoretical approaches.