title: Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe.
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.
authors.affiliation: Max-Planck-Institut für Chemische Physik fester Stoffe, Chemische Metallkunde, Nöthnitzer Strasse 40, 01187, Dresden, Germany.
authors.forename: David
authors.initials: D
authors.lastname: Bende
authors.affiliation: Max-Planck-Institut für Chemische Physik fester Stoffe, Chemische Metallkunde, Nöthnitzer Strasse 40, 01187, Dresden, Germany.
authors.forename: Frank R
authors.initials: FR
authors.lastname: Wagner
authors.affiliation: Max-Planck-Institut für Chemische Physik fester Stoffe, Chemische Metallkunde, Nöthnitzer Strasse 40, 01187, Dresden, Germany.
authors.forename: Olga
authors.initials: O
authors.lastname: Sichevych
authors.affiliation: Max-Planck-Institut für Chemische Physik fester Stoffe, Chemische Metallkunde, Nöthnitzer Strasse 40, 01187, Dresden, Germany.
authors.forename: Yuri
authors.initials: Y
authors.lastname: Grin
keywords: MgAgAs structure type; QTAIM; bond theory; half-Heusler phase; structure prediction