The Li–F–H ternary system at high pressures

Bi, T., A. Shamp, T. Terpstra, R. J. Hemley, and E. Zurek, The Li-F-H ternary system at high pressures, arXiv:2012.15336, J. Chem. Phys., 154, 124709 (2021).

Evolutionary crystal structure prediction searches have been employed to explore the ternary Li–F–H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiF₃H₂, LiF₂H, Li₃F₄H, LiF₄H₄, Li₂F₃H, and LiF₃H lying within 50 meV/atom of the 0 K convex hull. All of these phases contain H_nF−_n+1 (n = 1, 2) anions and Li+ cations. Other structural motifs such as LiF slabs, H+₃ molecules, and Fδ− ions are present in some of the low enthalpy Li–F–H structures. The bonding within the H_nF−_n+1 molecules, which may be bent or linear, symmetric or asymmetric, is analyzed. The five phases closest to the hull are insulators, while LiF₃H is metallic and predicted to have a vanishingly small superconducting critical temperature. Li₃F₄H is predicted to be stable at zero pressure. This study lays the foundation for future investigations of the role of temperature and anharmonicity on the stability and properties of compounds and alloys in the Li–F–H ternary system.