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Alkali metal compounds exhibit novel characteristics under pressure, such as antimetallization in CLi4, high superconductivity at 80 K in highly compressed Li3S, and the existence of unexpected stable stoichiometries of sodium chlorides, etc., which have greatly prompted us to explore KxS compounds at pressure. We found several stable structures with a variety of stoichiometries and proposed a phase diagram on the K-rich side first. Chemical rules established at ambient pressure are frequently violated when high pressure is applied, Na3Cl and NaCl3 as unusual stoichiometries of sodium chloride have been reported in high-pressure conditions. However, KS, with its counterintuitive chemical formula, has been discovered theoretically even at ambient pressure, and possesses the same stability as K2S. The mechanism of superconductivity in Pmm K3S is deeply investigated, comparing with the reported Pmm Li3S. The weak electron–phonon coupling mainly contributes to the weak superconductivity in K3S, which is fully in contrast to the mechanism of interstitial charge localization which dominates the low Tc in the reported Li3S.

Unexpected stable stoichiometries and superconductivity of potassium-rich sulfides