Superconductivity in (Ba,K)SbO.

(Ba,K)BiO constitute an interesting class of superconductors, where the remarkably high superconducting transition temperature T of 30 K arises in proximity to charge density wave order. However, the precise mechanism behind these phases remains unclear. Here, enabled by high-pressure synthesis, we report superconductivity in (Ba,K)SbO with a positive oxygen-metal charge transfer energy in contrast to (Ba,K)BiO.

Reply to the 'Comment on "Uncommon structural and bonding properties in AgBO" by A. Lobato, Miguel Á. Salvadó, and J. Manuel Recio, , 2021, 12, DOI: 10.1039/D1SC02152D.

Where are the excess electrons in AgBO?

Uncommon structural and bonding properties in AgBO.

AgBO has been obtained as a coarse crystalline material hydrothermal synthesis, and was characterized by X-ray single crystal and powder diffraction, conductivity and magnetic susceptibility measurements, as well as by DFT based theoretical analyses. Neither composition nor crystal structure nor valence electron counts can be fully rationalized by applying known bonding schemes. While the rare cage anion (BO) is electron precise, and reflects standard bonding properties, the silver ion substructure necessarily has to accommodate eight excess electrons per formula unit, (Ag)(B)(O) × 8e, rendering the compound sub-valent with respect to silver.

Superconductivity at 4.8 K and Violation of Pauli Limit in LaIRu Comprising Ru Honeycomb Layer.

We discovered superconductivity at 4.8 K in the hexagonal layered compound LaIRu comprising a triangular lattice of the La and a honeycomb lattice of the Ru atoms. First-principles calculations reveal a two-dimensional band structure made up of La 5 and Ru 4 electrons and formal oxidation states +1.

Deciphering the chemical bonding in anionic thallium clusters.

The chemical bonding schemes of thallium cluster anions commonly comply with neither Wade-Mingos's rules nor the Zintl-Klemm concept and thus far have escaped a fully consistent description. In general, the number of electrons available for the cluster skeleton bonding fall below those required according to the qualitative concepts mentioned and the clusters were labeled "hypoelectronic". Based on fully relativistic band structure calculations on respective complete extended solids and electronic structure calculations on excised, charge compensated, and geometrically optimized clusters, we have identified two mechanisms that are suited to lift the degeneracy of partially filled electronic states and to open a HOMO-LUMO gap, the Jahn-Teller effect and relativistic spin-orbit coupling.

Homoatomic stella quadrangula [Tl8]6- in Cs18Tl8O6, interplay of spin-orbit coupling, and Jahn-Teller distortion.

Cs(18)Tl(8)O(6) was synthesized reacting the binary compounds CsTl and Cs(2)O. According to single crystal X-ray analysis, the title compound crystallizes as a novel structure type in the cubic space group I23 and is diamagnetic. The electronic structure of the extended solid and of excised Cs(6)Tl(8) clusters has been examined by relativistic density functional calculations including spin-orbit coupling.

Understanding the hcp anisotropy in Cd and Zn: the role of electron correlation in determining the potential energy surface.

Cadmium crystallises in the hcp structure, but with an anomalously large c/a ratio, indicating a strong distortion away from ideal packing. Coupled cluster calculations within the framework of the method of increments with an embedding scheme for metals were performed to explore the potential energy surface of cadmium with respect to the hexagonal lattice parameters. This potential energy surface is compared to density functional theory based surfaces, as calculated with various functionals.

Synthesis, crystal structure, bonding, and properties of (Ba6O)(OsN3)2.

The new barium nitridoosmate oxide (Ba(6)O)(OsN(3))(2) was prepared by reacting elemental barium and osmium (3:1) in nitrogen at 815-830 degrees C. The crystal structure of (Ba(6)O)(OsN(3))(2) as determined by laboratory powder X-ray diffraction (R3, No 148: a = b = 8.112(1) A, c = 17.

Multiple minima on the energy landscape of elemental zinc: a wave function based ab initio study.

Zinc crystallizes in the hcp structure, but with an anomalously large c/a ratio, indicating a strong distortion away from ideal packing. Coupled cluster calculations within the framework of the method of increments, improved by an embedding scheme for metals, were performed to explore the potential energy surface of zinc with respect to the hexagonal lattice parameters. The inclusion of the filled d shell in the correlation treatment proved to be essential.

Crystal structure and chemical bonding of the high-temperature phase of AgN3.

The crystal structure of silver azide (AgN3) in its high-temperature (HT) modification was determined from X-ray powder diffraction data, recorded at T = 170 degrees C and was further refined by the Rietveld method. The structure is monoclinic (P21/c (No. 14), a = 6.

The structure of Ba@C74.

The title compound has been produced by using the radio frequency (RF) method. Barium and carbon were evaporated simultaneously under dynamic flow of helium at different temperatures. About 0.

Covalently bonded 1(infinity)[Pt]- chains in BaPt: extension of the Zintl-Klemm concept to anionic transition metals?

BaPt has been synthesized by reaction of a 1:1 mixture of Ba and Pt at 1223 K in argon and characterized by single-crystal X-ray structure determination and electrical resistivity and magnetic susceptibility measurements. The compound crystallizes in the NiAs structure type with an extremely low value for the c/a ratio (hexagonal space group P6(3)/mmc with a = 5.057(2) A, c = 5.

Synthesis, characterization, and bonding properties of polymeric fullerides AC70.nNH3 (A = Ca, Sr, Ba, Eu, Yb).

Reduction of C70 with alkaline earth and rare earth metals dissolved in liquid ammonia results in metal fulleride solvates AC70.nNH3 (A = Ca, Sr, Ba, Eu, Yb) containing linear polymeric, anionic chains infinity 1 [C70(2-)]. The compounds were characterised by means of Raman spectroscopy and single-crystal structure determination.