Novel high-pressure crystal structures of boron trifluoride Original Research Article

High-pressure crystal structures of solid trifluoride (BF3) are systematically investigated using first-principle structure searches, and several high-pressure phases are predicted. Here we show the coordination of B atoms increases from 3 to 4 at 11 GPa and to 6 at 160 GPa, and all F atoms become bridge bonding at sufficiently high pressure from terminal bonding. Further calculations on electronic properties show solid BF3 remains insulating up to the highest studied pressure of 300 GPa. Phonon calculations indicate all predicted structures of BF3 are dynamically stable under high pressure. These results highlight pressure plays an important role in changing chemical environments of elements and improve our understanding on the evolution of structure and bonding with compression for other molecular systems, particularly in other boron trihalides.