You are here

Structure and Bonding of an Intergrowth Phase Ca7Ag2+xGe7-x (x approximate to 2/3) Featuring a Zintl-Type Polyanionic Chain

TitleStructure and Bonding of an Intergrowth Phase Ca7Ag2+xGe7-x (x approximate to 2/3) Featuring a Zintl-Type Polyanionic Chain
Publication TypeJournal Article
Year of Publication2016
AuthorsPonou, S, Doverbratt, I, Lidin, S, Miller, GJ
JournalEuropean Journal of Inorganic Chemistry
Pagination169-176
Date Published01
Type of ArticleArticle
ISBN Number1434-1948
Accession NumberWOS:000367727600021
Keywordscluster, coloring problem, crystal-structure, density, Electronic structure, electronic-structure, germanium, Intermetallic compounds, lithium, metal, solids, zintl phases
Abstract

s stability than the helical configuration of the isoelectronic [Se-5](2-), in the context of incomplete charge transfer from the electropositive metal Ca. Thus, the antibonding states at the Fermi level that are centered on the two [Ge-n]((2n+2)-) oligomers can be depopulated by means of Ge-to-Ca electron back donation, strengthening at the same time the Ge-Ge bonds. These antibonding states also endow the system with substantial electronic flexibility, which may result in some phase width. Finally, plausible local ordering models of Ag/Ge mixing in [AgxGe2-x]((6-3x)-) units for x = 2/3, as expected from the Zintl concept, are briefly discussed within the coloring problem approach.

DOI10.1002/ejic.201501176
Custom 1

Not AL