|Title||Valence State Driven Site Preference in the Quaternary Compound Ca5MgAgGe5: An Electron-Deficient Phase with Optimized Bonding|
|Publication Type||Journal Article|
|Year of Publication||2014|
|Authors||Ponou, S, Lidin, S, Zhang, YM, Miller, GJ|
|Type of Article||Article|
|Keywords||augmented-wave method, ba7ga4sb9, basis-set, chemistry, coloring problem, crystal-structures, intergrowth, metals, total-energy calculations, zintl phases|
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.
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