Novel high-pressure crystal structures of boron trifluoride

Abstract

This study systematically investigated the high-pressure crystal structures of solid trifluoride (BF 3 ) using first principle structure searches and several high-pressure phases were predicted. We found that the coordination of B atoms increased from 3 to 4 at 11 GPa, and to 6 at 160 GPa, while all the F atoms were bridge bonding at a sufficiently high pressure, from terminal bonding. Further calculations of the electronic properties showed that solid BF 3 remained insulating up to the highest pressure considered, i.e., 300 GPa. Phonon calculations indicated that all the predicted structures of BF 3 are dynamically stable under high pressure. These results show that pressure plays an important role in the changing chemical environments of elements, thereby improving our understanding of the evolution of structure and bonding with compression in other molecular systems, particularly in other boron trihalides. • We predicted several novel high-pressure phases of solid BF 3 . • We examined the electronic properties of solid BF 3 up to 300 GPa. • The predicted BF 3 structures are dynamically stable at high pressure. • The coordination of the B atoms in BF 3 is 6 at 160 GPa.