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• W4308032956 abstract "Chlorine plays an important role in the production of drinking water, disinfectants and textiles, but its valence states are seldom studied. Anionic chlorine of −1 valence (Cl − ) is the only negative valence state reported to date. This study considered stable structures and electronic properties of Li–Cl systems at pressures of 0–100 GPa. Among the predicted stable stoichiometries, Li 2 Cl, Li 3 Cl, Li 4 Cl, Li 5 Cl are electrides. Under extreme pressures, the calculated Bader charge of Cl indicates an unconventional negative valence state of −2. Our results provide theoretical support for the further study of Li–Cl compounds and expansion of the valence states of Cl. • New stable structures of Li-Cl systems are found at 0-100 GPa. • The new Li 2 Cl, Li 3 Cl, Li 4 Cl, Li 5 Cl are all electrides. • The Bader Charge analysis shows oxidation state of Cl may goes beyond conventional and turns to be ~ -2." @default.
• W4308032956 created "2022-11-07" @default.
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• W4308032956 date "2023-02-01" @default.
• W4308032956 modified "2023-09-26" @default.
• W4308032956 title "Theoretical exploration of high-pressure crystal structures and valence states in the Li–Cl system" @default.
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• W4308032956 doi "https://doi.org/10.1016/j.jallcom.2022.167818" @default.
• W4308032956 hasPublicationYear "2023" @default.
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