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

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Bende,  David
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Wagner,  Frank R.
Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Sichevych,  Olga
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Grin,  Yuri
Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Citation

Bende, D., Wagner, F. R., Sichevych, O., & Grin, Y. (2017). Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe. Angewandte Chemie International Edition in English, 56(5), 1313-1318. doi:10.1002/anie.201610029.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002C-3F81-7
Abstract
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.