Three-dimensional buckled honeycomb boron lattice with vacancies as an intermediate phase on the transition pathway from alpha-B to gamma-B

In the phase diagram of elemental boron, an unknown high-pressure form was identified as γ-orthorhombic boron (γ-B28), provoking studies of the extraordinary properties of its main building blocks, B12 icosahedra and B2 dumbbells. Although two low-pressure phases, α- and β-rhombohedral boron (α-B12 and β-B106), are also composed of icosahedra, the detailed kinetics and mechanisms of the structural transition from α-B12 or β-B106 to γ-B28 remain poorly understood. We report on new metastable boron phases formed during the transition in high-pressure high-temperature conditions that were discovered using the crystal structure search method. The metastable phases are understood to be a three-dimensional buckled defective honeycomb lattice in which boron vacancies lead to a dynamically and mechanically stable structure with triangular motifs. We suggest that the metastable phases act as intermediate states on the transition pathway from α-B12 to γ-B28 owing to their structural flexibility and low enthalpies, in the framework of Ostwald’s step rule

Областная газета. 2002. № 260

Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically stable compounds, except a few inclusion compounds. Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium and sodium, Na$_2$He, which has a fluorite-type structure and is stable at pressures >113 GPa. We show that the presence of He atoms causes strong electron localization and makes this material insulating. This phase is an electride, with electron pairs localized in interstices, forming eight-centre two-electron bonds within empty Na$_8$ cubes. We also predict the existence of Na$_2$HeO with a similar structure at pressures above 15 GPa