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We have investigated the pressure-induced phase transition andsuperconducting properties of niobium disulfide (NbS$_2$) based on the densityfunctional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPawere predicted using the multi-algorithm collaborative (MAC) structureprediction technique. The previously known 1$T$-, 2$H$-, and 3$R$-NbS$_2$ weresuccessfully reproduced. In addition, many metastable structures which arepotential to be synthesized were also discovered. Based on the enthalpycalculations, we found that at 26 GPa NbS$_2$ transits from thedouble-hexagonal (2$H$) structure to the tetragonal $I4/mmm$ structure with a$10.6\%$ volume reduction. The calculated elastic constants and phonondispersion curves of $I4/mmm$-NbS$_2$ confirm its mechanical and dynamicalstability at high pressure. More interestingly, the coordination number of Nbin $I4/mmm$ structure is eight which is larger than that in the traditionalmetal dichalcogenides, indicating a new type of bondings of Nb and S atoms. Inthe new Nb-S bondings, one Nb atom and neighboring eight S atoms form a[NbS$_8$] hexahedron unit. Furthermore, $I4/mmm$-NbS$_2$ exhibits a highersuperconducting critical temperature than 2$H$-NbS$_2$, as is resulted from thestronger electron-phonon coupling coefficients

Novel high pressure structures and superconductivity of niobium disulfide