The title compound was synthesized by a reaction of the elemental educts in a corundum crucible at 1200 °C under an Ar atmosphere. The excess of Ga used in the initial mixture served as a flux for the subsequent crystal growth at 600 °C. The crystal structure of YbGaPt was determined from single-crystal X-ray diffraction data: new prototype of crystal structure, space group C2/m, Pearson symbol mS74, a = 7.4809(1) Å, b = 12.9546(2) Å, c = 13.2479(2) Å, β = 100.879(1)°, V = 1260.82(6) Å, R = 0.039 for 1781 observed reflections and 107 variable parameters. The structure is described as an ABABB stacking of two slabs with trigonal symmetry and compositions YbGa (A) and GaPt (B). The hard X-ray photoelectron spectrum (HAXPES) of YbGaPt shows both Yb and Yb contributions as evidence of an intermediate valence state of ytterbium. The evaluated Yb valence of ∼2.5 is in good agreement with the results obtained from the magnetic susceptibility measurements. The compound is a bad metallic conductor.

The production of hydrogen via water electrolysis is feasible only if effective and stable catalysts for the oxygen evolution reaction (OER) are available. Intermetallic compounds with well‐defined crystal and electronic structures as well as particular chemical bonding features are suggested here to act as precursors for new composite materials with attractive catalytic properties. Al2Pt combines a characteristic inorganic crystal structure (anti‐fluorite type) and a strongly polar chemical bonding with the advantage of elemental platinum in terms of stability against dissolution under OER conditions. We describe here the unforeseen performance of a surface nanocomposite architecture resulting from the self‐organized transformation of the bulk intermetallic precursor Al2Pt in OER.

Hf 2 B 2–2δ Ir 5+δ crystallizes with a new type of structure: space group Pbam , a = 5.6300(3) Å, b = 11.2599(5) Å, and c = 3.8328(2) Å. Nearly 5% of the boron pairs are randomly replaced by single iridium atoms (Ir 5+δ B 2–2δ ). From an analysis of the chemical bonding, the crystal structure can be understood as a three-dimensional framework stabilized by covalent two-atom B–B and Ir–Ir as well as three-atom Ir–Ir–B and Ir–Ir–Ir interactions. The hafnium atoms center 14-atom cavities and transfer a significant amount of charge to the polyanionic boron–iridium framework. This refractory boride displays moderate hardness and is a Pauli paramagnet with metallic electrical resistivity, Seebeck coefficient, and thermal conductivity. The metallic character of this system is also confirmed by electronic structure calculations revealing 5.8 states eV –1 fu –1 at the Fermi level. Zr 2 B 2–2δ Ir 5+δ is found to be isotypic with Hf 2 B 2–2δ Ir 5+δ , and both form a continuous solid solution.

The chemical behavior of CaAg as catalyst for ethylene epoxidation was studied using a combination of experimental (X-ray powder diffraction, scanning electron microscopy, thermal analysis and infrared spectroscopy), and quantum chemical techniques as well as real-space chemical bonding analysis. Under oxidative ethylene epoxidation conditions, the CaAg (010) surface possesses an outstanding stability during long-term experiments. It is caused by the formation of an ordered, stable and dense CaO passivation layer with a small amount of embedded Ag atoms. On this way, the (010) surface constitutes a kinetic barrier for further incorporation of oxygen into the subsurface region and thereby prevents  further oxidative decomposition of CaAg. The calculated adsorption energies of the reaction species show strong adsorption of the reaction products that may explain the observed low conversion of ethylene toward ethylene oxide using CaAg as catalyst.

Mg3−xGa1+xIr (x = 0.05) was synthesized by direct reaction of the elements in welded tantalum containers at 1200 °C and subsequent annealing at 500 °C for 30 days. Its crystal structure represents a new prototype and was determined by single-crystal technique as follows: space group P63/mcm, Pearson symbol hP90, Z = 18, a = 14.4970(3) Å, c = 8.8638(3) Å. The composition and atomic arrangement in Mg3GaIr do not follow the 8–N rule due to the lack of valence electrons. Based on chemical bonding analysis in positional space, it was shown that the title compound has a polycationic–polyanionic organization. In comparison with other known intermetallic substances with this kind of bonding pattern, both the polyanion and the polyanion are remarkably complex. Mg3−xGa1+xIr is an example of how the general organization of intermetallic substances (e.g., formation of polyanions and polycations) can be understood by extending the principles of 8–N compounds to electron-deficient materials with multi-atomic bonding.