Based on the combination of density functional theory and theory-group methods, we performed systematic modeling of γ-CuI structural design at the atomistic level. Being started from the metallic copper lattice, we treated a crystal assembly as a stepwise iodination process characterized in terms of a sequence of intermediate lattice geometries. These geometries were selected and validated via screening of possible structural transformations. The genesis of chemical bonding was studied for three structural transformations by analyzing the relevant changes in the topology of valence electron densities. We determined structural trends driven by metal-ligand coupling. This allowed us to suggest the improved scenario of chemical bonding in γ-CuI. In particular, the unconventional effect of spatial separation of metallic and covalent interactions was found to be very important with respect to the preferred arrangements of valence electrons in the iodination process. We rigorously showed that useful electronic and optical properties of γ-CuI originate from the combination of two separated bonding patterns-strong covalency established in I-Cu tetrahedral connections and noncovalent interactions of copper cores is caused by the 3d10 closed-shell electron configurations. The other finding of ours is that the self-consistency of the GW calculations is crucial for correctly determining the dynamic electronic correlations in γ-CuI. Detail reinvestigation of the quasi-particle energy structure by means of the self-consistent GW approach allowed us to explain how p-type electrical conductivity can be engineered in the material.

/pdf/structure-property-relationships-in-cubic-cuprous-iodide-a-1gv6pqbqwv.pdf

Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties

Two new ternary compounds TaRuB and NbOsB were synthesized by arc-melting and annealing at 1500-1850 °C. They crystallize in orthorhombic primitive structures with space group Pbam. Magnetic susceptibility, electrical resistivity, and specific heat measurements reveal bulk superconductivity for metallic TaRuB with a T(c) ≈ 4 K. Electronic structure calculations by DFT methods show that 4d and 5d transition-metal states dominate the density of states (DOS) at the Fermi level E(F) with a pronounced quasi one-dimensional behaviour along the [0 0 1] direction. Comparison of the calculated DOS at E(F) with specific heat data reveals a moderate electron-phonon coupling. Possible small boron vacancies could significantly reduce the DOS at E(F), hence decrease T(c) for samples annealed at higher temperatures. For NbOsB, the DOS(E(F)) is strongly reduced due to an increase of covalent bonding interactions between Os and B. Accordingly, a lower T(c) ≈ 1 K is observed.

Synthesis, crystal structure and properties of the new superconductors TaRuB and NbOsB

The hexagonal modification hP8 of the binary compound EuGe3 was obtained by high-pressure high-temperature reaction at 12(1) GPa and 1100(110) K. The compound adopts an Mg3Cd-type crystal structure, forming infinite columnar units of germanium triangles in staggered conformation which are stacked along the [001] direction. X-ray absorption spectroscopy together with magnetic susceptibility measurements indicate the electron configuration 4f7(2+) of the europium atoms. Chemical bonding analysis reveals covalent bonding within the triangular Ge3 units and between Eu and Ge. Physical properties measurements indicate bad-metal type electrical conductivity and an antiferromagnetic ordering of the europium moments below 36(1) K. At 8 GPa and 1000 K, EuGe3 forms the modification hR36.

Triangular Ge3 Units in a New Modification of EuGe3

The new title compounds are prepared from appropriate amounts of RhB (obtained by arc-melting stoichiometric mixtures of the elements), Rh, and B (Ta container, 850—1200 °C, 7—14 d).

Spatial Separation of Covalent, Ionic, and Metallic Interactions in Mg11Rh18B8 and Mg3Rh5B3.

La2Re3B7 and La3Re2B5 have been synthesized in single-crystalline form from a molten La/Ni eutectic at 1000 °C in the first example of the flux crystal growth of ternary rare-earth rhenium borides. Both compounds crystallize in their own orthorhombic structure types, with La2Re3B7 (space group Pcca) having lattice parameters a = 7.657(2) A, b = 6.755(1) A, and c = 11.617(2) A, and La3Re2B5 (space group Pmma) having lattice parameters a = 10.809(2) A, b = 5.287(1) A, and c = 5.747(1) A. The compounds possess three-dimensional framework structures that are built up from rhenium boride polyhedra and boron–boron bonding. La3Re2B5 features fairly common B2 dumbbells, whereas La2Re3B7 has unique one-dimensional subunits composed of alternating triangular B3 and trans-B4 zigzag chain fragments. Also observed in La3Re2B5 is an unusual coordination of B by an octahedron of La atoms. Electronic band structure calculations predict that La2Re3B7 is a semimetal, which is observed in the electrical resistivity data as ...

Metallic Borides, La2Re3B7 and La3Re2B5, Featuring Extensive Boron–Boron Bonding

The crystal structures of Mg11Rh18B8 and Mg3Rh5B3 have been investigated by using single-crystal X-ray diffraction. Mg11Rh18B8: space group P4/mbm; a=17.9949(7), c=2.9271(1) A; Z=2. Mg3Rh5B3: space group Pmma; a=8.450(2), b=2.8644(6), c=11.602(2) A; Z=2. Both crystal structures are characterized by trigonal prismatic coordination of the boron atoms by rhodium atoms. The [BRh6] trigonal prisms form arrangements with different connectivity patterns. Analysis of the chemical bonding by means of the electron-localizability/electron-density approach reveals covalent BRh interactions in these arrangements and the formation of B-Rh polyanions. The magnesium atoms that are located inside the polyanions interact ionically with their environment, whereas, in the structure parts, which are mainly formed by Mg and Rh atoms, multicenter (metallic) interactions are observed. Diamagnetic behavior and metallic electron transport of the Mg11Rh18B8 and Mg3Rh5B3 phases are in agreement with the bonding picture and the band structure.

Spatial Separation of Covalent, Ionic, and Metallic Interactions in Mg11Rh18B8 and Mg3Rh5B3

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Spatial Separation of Covalent, Ionic, and Metallic Interactions in Mg11Rh18B8 and Mg3Rh5B3

Spatial Separation of Covalent, Ionic, and Metallic Interactions in Mg11Rh18B8 and Mg3Rh5B3.