You are here

Valence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding

TitleValence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding
Publication TypeJournal Article
Year of Publication2014
AuthorsPonou, S, Lidin, S, Zhang, YM, Miller, GJ
JournalInorganic Chemistry
Volume53
Pagination4724-4732
Date Published05
Type of ArticleArticle
ISBN Number0020-1669
Accession NumberWOS:000335547400053
Keywordsaugmented-wave method, ba7ga4sb9, basis-set, chemistry, coloring problem, crystal-structures, intergrowth, metals, total-energy calculations, zintl phases
Abstract

The Mg/Ag site preference was investigated using VASP calculations and revealed a remarkable example of an intermetallic compound for which the electrostatic valency principle is a critical structure-directing force. The compound is deficient by one valence electron according to the Zintl concept, but LMTO electronic structure calculations indicate electronic stabilization and overall bonding optimization in the polyanionic network. Other stability factors beyond the Zintl concept that may account for the electronic stabilization are discussed.

DOI10.1021/ic500449d
Custom 1

Not AL