Hierarchical and chemical space partitioning in new intermetallic borides MNiB (M = In, Sn).

The compounds MNiB (M = In, Sn) have been synthesized and their cubic crystal structure determined (space group Pm3[combining macron]m, lattice parameters a = 7.1730(1) Å and a = 7.1834(1) Å, respectively).

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

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.

Covalence and ionicity in MgAgAs-type compounds.

MgAgAs-type "half-Heusler" compounds are known to realize two out of three possible atomic arrangements of this structure type. The number of transition metal components typically determines which of the alternatives is favored. On the basis of DFT calculations for all three variants of 20 eight- and eighteen-valence-electron compounds, the experimentally observed structural variant was found to be determined by basically two different bonding patterns.