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Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe
Author(s) -
Bende David,
Wagner Frank R.,
Sichevych Olga,
Grin Yuri
Publication year - 2017
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201610029
Subject(s) - chemical bond , crystal structure , crystallography , quantum chemical , differential thermal analysis , thermal analysis , crystal (programming language) , materials science , crystal engineering , chemistry , transition metal , molecule , crystal structure prediction , diffraction , thermal , organic chemistry , physics , thermodynamics , programming language , supramolecular chemistry , computer science , optics , catalysis
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.