Abstract
Superconducting hydrides provides a possible route to hunt for high-temperature superconductors. Recent high-throughput calculations suggest hydrides, which are combined by alkali or alkali-earth elements and hydrogen-and-transition-metal units, as potential candidates of superconducting hydrides under ambient pressure. Inspired by the results of high-throughput calculations. Here we propose a strategy to construct high-temperature superconductors by engineering coordination number of known hydrogen-and-transition-metal units in hydrides. Based on hydrogen-and-transition-metal unit [ReH9]2- in hydride BaReH9, we find ternary hydrides BaReH12 with different coordination number of Re from 12 to 14 as pressure increasing. Notably, a icosahedral unit [ReH12]2-, which exhibits coordination number as high as 12 in hydride BaReH12, drives superconducting critical temperature around 128 K at 100 GPa. Our results suggest that engineering coordination number of hydrogen-metal unit not only trigger the discovery of high-temperature hydride superconductors, but also attracts wide attention from high-pressure physics and coordination chemistry.
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References
Ashcroft, N. W. Metallic hydrogen: a high-temperature superconductor? Phys. Rev. Lett. 21, 1748–1749 (1968).
Ashcroft, N. W. Hydrogen dominant metallic alloys: high temperature superconductors? Phys. Rev. Lett. 92, 187002 (2004).
Bi, T., Zarifi, N., Terpstra, T. & Zurek, E. The search for superconductivity in high pressure hydrides. Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, (Elsevier, 2019).
Duan, D. F. et al. Structure and superconductivity of hydrides at high pressures. Natl. Sci. Rev. 4, 121–135 (2017).
Flores-Livas, J. A. et al. A perspective on conventional high-temperature superconductors at high pressure: methods and materials. Phys. Rep. Rev. Sect. Phys. Lett. 856, 1–78 (2020).
Jin, X. et al. Superconducting high-pressure phases of disilane. Proc. Natl. Acad. Sci. USA 107, 9969–9973 (2010).
Zhong, X. et al. Tellurium hydrides at high pressures: high-temperature superconductors. Phys. Rev. Lett. 116, 057002 (2016).
Liu, H., Naumov, I. I., Hoffmann, R., Ashcroft, N. W. & Hemley, R. J. Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure. Proc. Natl. Acad. Sci. USA 114, 6990–6995 (2017).
Peng, F. et al. Hydrogen clathrate structures in rare earth hydrides at high pressures: possible route to room-temperature superconductivity. Phys. Rev. Lett. 119, 6 (2017).
Ma, L. et al. High-temperature superconducting phase in clathrate calcium hydride CaH6 up to 215 K at a pressure of 172 GPa. Phys. Rev. Lett. 128, 167001 (2022).
Duan, D. et al. Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity. Sci. Rep. 4, 6968 (2014).
Duan, D. et al. Pressure-induced decomposition of solid hydrogen sulfide. Phys. Rev. B 91, 180502(R) (2015).
Drozdov, A. P., Eremets, M. I., Troyan, I. A., Ksenofontov, V. & Shylin, S. I. Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system. Nature 525, 73–76 (2015).
Drozdov, A. P. et al. Superconductivity at 250 K in lanthanum hydride under high pressures. Nature 569, 528 (2019).
Semenok, D. V., Kruglov, I. A., Savkin, I. A., Kvashnin, A. G. & Oganov, A. R. On distribution of superconductivity in metal hydrides. Curr. Opin. Solid State Mat. Sci. 24, 9 (2020).
Duan, D. F., Yu, H. Y., Xie, H. & Cui, T. Ab initio approach and its impact on superconductivity. J. Supercond. Nov. Magn. 32, 53–60 (2019).
Du, M., Zhao, W., Cui, T. & Duan, D. Compressed superhydrides: the road to room temperature superconductivity. J. Phys. Condens Matter 34, 173001 (2022).
Ma, Y. B. et al. Prediction of superconducting ternary hydride MgGeH6: from divergent high-pressure formation routes. Phys. Chem. Chem. Phys. 19, 27406–27412 (2017).
Ma, Y. B. et al. Divergent synthesis routes and superconductivity of ternary hydride MgSiH6 at high pressure. Phys. Rev. B 96, 8 (2017).
Muramatsu, T. et al. Metallization and superconductivity in the hydrogen-rich ionic salt BaReH9. J. Phys. Chem. C. 119, 18007–18013 (2015).
Vinitsky, E. A. et al. Structural, vibrational, and electronic properties of BaReH9 under pressure. J. Phys. Condens. Matter. 28, 7 (2016).
Shao, Z. et al. Ternary superconducting cophosphorus hydrides stabilized via lithium. npj Comput. Mater. 5, 104 (2019).
Xie, H. et al. High-temperature superconductivity in ternary clathrate YCaH12 under high pressures. J. Phys. Condens. Matter. 31, 245404 (2019).
Sun, Y., Lv, J., Xe, Y., Lu, H. Y. & Ma, Y. M. Route to a superconducting phase above room temperature in electron-doped hydride compounds under high pressure. Phys. Rev. Lett. 123, 5 (2019).
Kokail, C., von der Linden, W. & Boeri, L. Prediction of high-Tc conventional superconductivity in the ternary lithium borohydride system. Phys. Rev. Mater. 1, 074803 (2017).
Meng, D. et al. Superconductivity of the hydrogen-rich metal hydride Li5MoH11 under high pressure. Phys. Rev. B 99, 024508 (2019).
Zhang, Z. et al. Design principles for high-temperature superconductors with a hydrogen-based alloy backbone at moderate pressure. Phys. Rev. Lett. 128, 047001 (2022).
Song, Y. et al. Stoichiometric ternary superhydride LaBeH8 as a new template for high-temperature superconductivity at 110 K under 80 GPa. Phys. Rev. Lett. 130, 266001 (2023).
Cerqueira, T. F. T., Fang, Y.-W., Errea, I., Sanna, A. & Marques, M. A. L. Searching materials space for hydride superconductors at ambient pressure. Adv. Funct. Mater. 34, 2404043 (2024).
Wang, X., Pickett, W. E., Hutcheon, M., Prasankumar, R. P. & Zurek, E. Why Mg2IrH6 is predicted to be a high-temperature superconductor, but Ca2IrH6 is not. Angew. Chem. Int. Ed. 63, e202412687 (2024).
Hansen, M. F. et al. Synthesis of Mg2IrH5: a potential pathway to high-Tc hydride superconductivity at ambient pressure. Phys. Rev. B 110, 214513 (2024).
Zheng, F. et al. Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH6 octahedra. Mater. Today Phys. 42, 101374 (2024).
Dolui, K. et al. Feasible route to high-temperature ambient-pressure hydride superconductivity. Phys. Rev. Lett. 132, 166001 (2024).
Sanna, A. et al. Prediction of ambient pressure conventional superconductivity above 80 K in hydride compounds. npj Comput. Mater. 10, 44 (2024).
Orgaz, E. & Gupta, M. Electronic structure of BaReH9. J. Alloy. Compd. 293, 217–221 (1999).
Belli, F., Novoa, T., Contreras-García, J. & Errea, I. Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors. Nat. Commun. 12, 5381 (2021).
Hooper, J., Altintas, B., Shamp, A. & Zurek, E. Polyhydrides of the alkaline earth metals: a look at the extremes under pressure. J. Phys. Chem. C. 117, 2982–2992 (2013).
Luo, W. & Ahuja, R. Ab initio prediction of high-pressure structural phase transition in BaH2. J. Alloy. Compd. 446, 405–408 (2007).
Allen, P. B. & Dynes, R. C. Transition temperature of strong-coupled superconductors reanalyzed. Phys. Rev. B 12, 905–922 (1975).
Eliashberg, G. M. Interactions between Electrons and Lattice Vibrations in a Superconductor. J. Exp. Theor. Phys. 11, 696 (1960).
Wang, Y., Lv, J., Zhu, L. & Ma, Y. Crystal structure prediction via particle-swarm optimization. Phys. Rev. B 82, 094116 (2010).
Pickard, C. J. & Needs, R. J. Ab initiorandom structure searching. J. Phys. Condens Matter 23, 053201 (2011).
Pickard, C. J. & Needs, R. J. High-Pressure Phases of Silane. Phys. Rev. Lett. 97, 045504 (2006).
Kresse, G. & Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comp. mat. er 6, 15–50 (1996).
Segall, M. D. et al. First-principles simulation: ideas, illustrations and the CASTEP code. J. Phys. Condens Matter 14, 2717–2744 (2002).
Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A. & Joannopoulos, J. D. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64, 1045–1097 (1992).
Clark, S. J. et al. First principles methods using CASTEP. Z. Kristallogr. 220, 567–570 (2005).
Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).
Monkhorst, H. J. & Pack, J. D. Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976).
Baroni, S., de Gironcoli, S., Dal Corso, A. & Giannozzi, P. Phonons and related crystal properties from density-functional perturbation theory. Rev. Mod. Phys. 73, 515–562 (2001).
Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens Matter 21, 395502 (2009).
Garrity, K. F., Bennett, J. W., Rabe, K. M. & Vanderbilt, D. Pseudopotentials for high-throughput DFT calculations. Comput. Mater. Sci. 81, 446–452 (2014).
Acknowledgements
This work was supported by the National Natural Science Foundation of China (Grants No. 52072188, 12122405, 12274169), Program for Science and Technology Innovation Team in Zhejiang (Grant No. 2021R01004), the National Key Research and Development Program of China (Grant No. 2023YFA1406200, 2022YFA1402304), Natural Science Foundation of Zhejiang Province, China (Grant No. LQ24A040001), the Fundamental Research Funds for the Provincial Universities of Zhejiang (Grant No. SJLY2023003) and the Natural Science Foundation of Ningbo (Grant No. 2024J200).
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Hao Song: Writing – original draft, Formal analysis, Conceptualization. Mingyan Du: Formal analysis. Zihan Zhang: Writing review & editing, Conceptualization. Defang Duan and Tian Cui proposed the initial idea and supervised the project.
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Song, H., Du, M., Zhang, Z. et al. Search for superconducting icosahedral hydrides via coordination number engineering. Commun Phys (2026). https://doi.org/10.1038/s42005-026-02494-x
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DOI: https://doi.org/10.1038/s42005-026-02494-x
