Icosahedral B12, macropolyhedral boranes, β-rhombohedral boron and boron-rich solids

The preference for icosahedral B12 amongst polyhedral boranes and elemental boron is explained based on an optimization of overlap model. The ingenious ways in which elemental boron and boron-rich solids achieve icosahedron-related structures are explained by a fragment approach. The Jemmis mno rules are used to get the electron requirements. The extra occupancies and vacancies in β-rhombohedral structures are shown to be inevitable results of electron requirements. The detailed understanding of the structure suggests ways of doping β-rhombohedral boron with metals for desired properties. Theoretical studies of model β-rhombohedral solids with metal dopings provide support for the analysis.

Graphical abstractA short legend: Principal building blocks B12, B57, and B84 of elemental boron and boron-rich solids.Figure optionsDownload full-size imageDownload as PowerPoint slide