Li-rich channels as the material gene for facile lithium diffusion in halide solid electrolytes

Li, 2018, 30 years of lithium-ion batteries, Adv. Mater., 30 Krauskopf, 2020, Physicochemical concepts of the lithium metal anode in solid-state batteries, Chem. Rev., 120, 7745, 10.1021/acs.chemrev.0c00431 Bachman, 2016, Inorganic solid-state electrolytes for lithium batteries: mechanisms and properties governing ion conduction, Chem. Rev., 116, 140, 10.1021/acs.chemrev.5b00563 Xiao, 2020, Understanding interface stability in solid-state batteries, Nat. Rev. Mater., 5, 105, 10.1038/s41578-019-0157-5 Wu, 2021, Inorganic solid electrolytes for all-solid-state sodium batteries: fundamentals and strategies for battery optimization, Adv. Funct. Mater., 31 Li, 2020, New concepts in electrolytes, Chem. Rev., 120, 6783, 10.1021/acs.chemrev.9b00531 Manthiram, 2017, Lithium battery chemistries enabled by solid-state electrolytes, Nat. Rev. Mater., 2, 16103, 10.1038/natrevmats.2016.103 Zou, 2020, Mobile ions in composite solids, Chem. Rev., 120, 4169, 10.1021/acs.chemrev.9b00760 Cheng, 2019, Recent advances in energy chemistry between solid-state electrolyte and safe lithium-metal anodes, Inside Chem., 5, 74 Janek, 2016, A solid future for battery development, Nat. Energy, 1, 1, 10.1038/nenergy.2016.141 Balakrishnan, 2006, Safety mechanisms in lithium-ion batteries, J. Power Sources, 155, 401, 10.1016/j.jpowsour.2005.12.002 Aono, 1990, Ionic conductivity of solid electrolytes based on lithium titanium phosphate, J. Electrochem. Soc., 137, 1023, 10.1149/1.2086597 Murugan, 2007, Fast lithium ion conduction in garnet-type Li7La3Zr2O12, Angew. Chem. Int. Ed., 46, 7778, 10.1002/anie.200701144 Stramare, 2003, Lithium lanthanum titanates: a review, Chem. Mater., 15, 3974, 10.1021/cm0300516 Chen, 2019, Approaching practically accessible solid-state batteries: stability issues related to solid electrolytes and interfaces, Chem. Rev., 120, 6820, 10.1021/acs.chemrev.9b00268 Kamaya, 2011, A lithium superionic conductor, Nat. Mater., 10, 682, 10.1038/nmat3066 Seino, 2014, A sulphide lithium super ion conductor is superior to liquid ion conductors for use in rechargeable batteries, Energy Environ. Sci., 7, 627, 10.1039/C3EE41655K Richards, 2016, Interface stability in solid-state batteries, Chem. Mater., 28, 266, 10.1021/acs.chemmater.5b04082 Asano, 2018, Solid halide electrolytes with high lithium-ion conductivity for application in 4 V class bulk-type all-solid-state batteries, Adv. Mater., 30, 10.1002/adma.201803075 Li, 2019, Water-mediated synthesis of a superionic halide solid electrolyte, Angew. Chem. Int. Ed., 131, 16579, 10.1002/ange.201909805 Li, 2019, Air-stable Li3InCl6 electrolyte with high voltage compatibility for all-solid-state batteries, Energy Environ. Sci., 12, 2665, 10.1039/C9EE02311A Liang, 2020, Site-occupation-tuned superionic LixScCl3+x halide solid electrolytes for all-solid-state batteries, J. Am. Chem. Soc., 142, 7012, 10.1021/jacs.0c00134 Muy, 2019, High-throughput screening of solid-state Li-ion conductors using lattice-dynamics descriptors, iScience, 16, 270, 10.1016/j.isci.2019.05.036 Schlem, 2019, Mechanochemical synthesis: a tool to tune cation site disorder and ionic transport properties of Li3MCl6 (M = Y, Er) superionic conductors, Adv. Energy Mater., 10 Park, 2020, High-voltage superionic halide solid electrolytes for all-solid-state Li-ion batteries, ACS Energy Lett., 5, 533, 10.1021/acsenergylett.9b02599 Yu, 2021, Superionic fluorinated halide solid electrolytes for highly stable Li-metal in all-solid-state Li batteries, Adv. Energy Mater., 11, 10.1002/aenm.202101915 Liu, 2020, Tailoring the cation lattice for chloride lithium-ion conductors, Adv. Energy Mater., 10, 10.1002/aenm.202002356 Wang, 2019, Lithium chlorides and bromides as promising solid-state chemistries for fast ion conductors with good electrochemical stability, Angew. Chem. Int. Ed., 58, 8039, 10.1002/anie.201901938 Adelstein, 2016, Role of dynamically frustrated bond disorder in a Li+ superionic solid electrolyte, Chem. Mater., 28, 7218, 10.1021/acs.chemmater.6b00790 Li, 2020, Progress and perspectives on halide lithium conductors for all-solid-state lithium batteries, Energy Environ. Sci., 13, 1429, 10.1039/C9EE03828K Liang, 2021, Metal halide superionic conductors for all-solid-state batteries, Acc. Chem. Res., 54, 1023, 10.1021/acs.accounts.0c00762 Zhang, 2018, Mechanisms and properties of ion-transport in inorganic solid electrolytes, Energy Storage Mater., 10, 139, 10.1016/j.ensm.2017.08.015 Lin, 2018, Aligning academia and industry for unified battery performance metrics, Nat. Commun., 9, 5262, 10.1038/s41467-018-07599-8 Li, 2020, Origin of superionic Li3Y1–xInxCl6 halide solid electrolytes with high humidity tolerance, Nano Lett., 20, 4384, 10.1021/acs.nanolett.0c01156 Helm, 2021, Exploring aliovalent substitutions in the lithium halide superionic conductor Li3-xIn1-xZrxCl6 (0 ≤ x ≤ 0.5), Chem. Mater., 33, 4773, 10.1021/acs.chemmater.1c01348 Chen, 2019, A descriptor of “material genes”: effective atomic size in structural unit of ionic crystals, Sci. China Technol. Sci., 62, 849, 10.1007/s11431-018-9461-x Jie, 2019, A new MaterialGo database and its comparison with other high-throughput electronic structure databases for their predicted energy band gaps, Sci. China Technol. Sci., 62, 1423, 10.1007/s11431-019-9514-5 Zheng, 2020, ‘Structure units’ as material genes in cathode materials for lithium-ion batteries, Natl. Sci. Rev., 7, 242, 10.1093/nsr/nwz178 Kresse, 1994, Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium, Phys. Rev. B, 49, 14251, 10.1103/PhysRevB.49.14251 Kresse, 1999, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys. Rev. B, 59, 1758, 10.1103/PhysRevB.59.1758 Ong, 2013, Python Materials Genomics (pymatgen): a robust, open-source python library for materials analysis, Comput. Mater. Sci., 68, 314, 10.1016/j.commatsci.2012.10.028 Chen, 2019, SoftBV–a software tool for screening the materials genome of inorganic fast ion conductors, Acta Crystallogr. B: Struct. Sci. Cryst. Eng. Mater., 75, 18, 10.1107/S2052520618015718 Hu, 2021, The role of M@Ni6 superstructure units in honeycomb-ordered layered oxides for Li/Na ion batteries, Nano Energy, 83, 10.1016/j.nanoen.2021.105834 Park, 2020, Theoretical design of lithium chloride superionic conductors for all-solid-state high-voltage lithium-ion batteries, ACS Appl. Mater. Interfaces, 12, 34806, 10.1021/acsami.0c07003 Xiao, 2015, High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory, Sci. Rep., 5, 1, 10.1038/srep14227 Zhang, 2021, Discovering a new class of fluoride solid-electrolyte materials via screening the structural property of Li-ion sublattice, Nano Energy, 79, 10.1016/j.nanoen.2020.105407 Van der Ven, 2020, Rechargeable alkali-ion battery materials: theory and computation, Chem. Rev., 120, 6977, 10.1021/acs.chemrev.9b00601 Huang, 2021, Non-topotactic reactions enable high rate capability in Li-rich cathode materials, Nat. Energy, 6, 706, 10.1038/s41560-021-00817-6 Lee, 2014, Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries, Science, 343, 519, 10.1126/science.1246432 Chen, 2021, Insights into the electrochemical stability and lithium conductivity of Li4MS4 (M= Si, Ge, and Sn), ACS Appl. Mater. Interfaces, 13, 22438, 10.1021/acsami.1c03227 Xiao, 2018, Insight into fast Li diffusion in Li-excess spinel lithium manganese oxide, J. Mater. Chem. A, 6, 9893, 10.1039/C8TA01428K