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

David Bende; Frank R Wagner; Olga Sichevych; Yuri Grin

doi:10.1002/anie.201610029

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

Angew Chem Int Ed Engl. 2017 Jan 24;56(5):1313-1318. doi: 10.1002/anie.201610029. Epub 2016 Dec 22.

Authors

David Bende¹, Frank R Wagner¹, Olga Sichevych¹, Yuri Grin¹

Affiliation

¹ Max-Planck-Institut für Chemische Physik fester Stoffe, Chemische Metallkunde, Nöthnitzer Strasse 40, 01187, Dresden, Germany.

PMID: 28004464
DOI: 10.1002/anie.201610029

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.

Keywords: MgAgAs structure type; QTAIM; bond theory; half-Heusler phase; structure prediction.