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Lithiation-Induced Zinc Clustering of Zn-3, Zn-12, and Zn-18 Units in Zintl-Like Ca similar to 30Li3+xZn60-x (x=0.44-1.38)

TitleLithiation-Induced Zinc Clustering of Zn-3, Zn-12, and Zn-18 Units in Zintl-Like Ca similar to 30Li3+xZn60-x (x=0.44-1.38)
Publication TypeJournal Article
Year of Publication2015
AuthorsLin, QS
JournalInorganic Chemistry
Volume54
Pagination922-929
Date Published02
Type of ArticleArticle
ISBN Number0020-1669
Accession NumberWOS:000348887400031
Keywordsapproximants, bergman-type, building-blocks, ca, chemistry, icosahedral quasi-crystal, intermetallic phases, solid-state, substitution, system
Abstract

Ca-20, and Ca-30 polyhedra. These polyhedra share faces and form a clathrate-like cationic framework. The specific occupation of lithium in the structure is consistent with theoretical coloring analyses. Analysis by the linear muffin-tin orbital (LMTO) method within the atomic sphere approximation reveals that Ca similar to 30Li3+xZn60-x is a metallic, Zintl-like phase with an open-shell electronic structure. The contribution of Ca-Zn polar covalent interactions is about 41%.

DOI10.1021/ic502326j
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