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, Li2Cl, Li3Cl, Li4Cl, Li5Cl 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.
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