Abstract
AbstractThe chemical bonding of transition metal compounds with a MgAgAs‐type of crystal structure is analyzed with quantum chemical position‐space techniques. The observed trends in QTAIM Madelung energy and nearest neighbor electron sharing explain the occurrence of recently synthesized MgAgAs‐type compounds, TiPtGe and TaIrGe, at the boundary to the TiNiSi‐type crystal structure. These bonding indicators are used to identify favorable element combinations for new MgAgAs‐type compounds. The new phases—the high‐temperature VIrGe and the low‐temperature HfPtGe—showing this type of crystal structure are prepared and characterized by powder X‐ray diffraction and differential thermal analysis.
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