Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe

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• 作者：Dr. David Bende ; Dr. Frank R. Wagner ; Dr. Olga Sichevych and Prof. Yuri Grin
• 刊名：Angewandte Chemie
• 出版年：2017
• 出版时间：January 24, 2017
• 年：2017
• 卷：129
• 期：5
• 页码：1333-1338
• 全文大小：1859K
• ISSN：1521-3757

文摘

The 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.