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- W3137133953 abstract "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 HnFn+1− (n = 1, 2) anions and Li+ cations. Other structural motifs such as LiF slabs, H3+ molecules, and Fδ− ions are present in some of the low enthalpy Li–F–H structures. The bonding within the HnFn+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." @default.
- W3137133953 created "2021-03-29" @default.
- W3137133953 creator A5000262710 @default.
- W3137133953 creator A5003062018 @default.
- W3137133953 creator A5003162120 @default.
- W3137133953 creator A5022013827 @default.
- W3137133953 creator A5034879784 @default.
- W3137133953 date "2021-03-24" @default.
- W3137133953 modified "2023-10-07" @default.
- W3137133953 title "The Li–F–H ternary system at high pressures" @default.
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