Stability and Pressure Dependent Properties of Ternary Lithium Borides of Gold and Silver (Phys. Status Solidi B 6/2018)

The lithium gold borides (LiAu₃B) offer great prospect for the most efficient of potential battery systems and also as superconducting material. Aydin and Şimşek investigate these compounds by density functional first-principles calculations in article no. 1700666. The skeleton of the crystal structure consists of infinitely parallel Au₃B blocks which are generated by stacking trigonal prisms, and they are located at the corners of two-dimensional pseudo honeycombs. The effect of lithium atoms to deviation of structural parameters is negligible. The pressure-dependent behavior is remarkable, insofar as Li is becoming more electropositive with the increasing pressure, and contrary, Au₃B units are more electronegative. Dynamic stability of the compound diminishes at about 20 GPa pressure. The structure is unstable in fully absence of Li atoms and in existence of Ag₃B blocks.