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Solid state chemistry for developing better metal-ion batteries

Oct 2, 2020

Source: https://www.nature.com/articles/s41467-020-18736-7

It takes around min to read this article.

1.
Manthiram, A. A reflection on lithium-ion battery cathode chemistry. Nat. Commun. 11, 1550 (2020).
ADS CAS PubMed PubMed Central Article Google Scholar
2.
Urban, A., Seo, D.-H. & Ceder, G. Computational understanding of Li-ion batteries. npj Comput. Mater. 2, 16002 (2016).
ADS CAS Article Google Scholar
3.
Islam, M. S. & Fisher, C. A. J. Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties. Chem. Soc. Rev. 43, 185–204 (2014).
CAS PubMed Article Google Scholar
4.
Tabor, D. P. et al. Accelerating the discovery of materials for clean energy in the era of smart automation. Nat. Rev. Mater. 3, 5–20 (2018).
ADS CAS Article Google Scholar
5.
de Pablo, J. J. et al. New frontiers for the materials genome initiative. Npj Comput. Mater. 5, 41 (2019).
ADS Article Google Scholar
6.
Gomes, C. P., Selman, B. & Gregoire, J. M. Artificial intelligence for materials discovery. MRS Bull. 44, 538–544 (2019).
Article Google Scholar
7.
Assat, G. & Tarascon, J.-M. Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteries. Nat. Energy 3, 373–386 (2018). This seminal review highlights theoretical background, practical realizationand limitations of a reversible and stable anionic redox activity in metal-ion battery cathodes.
ADS CAS Article Google Scholar
8.
Hong, J. et al. Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides. Nat. Mater. 18, 256–265 (2019).
ADS CAS Article Google Scholar
9.
Rouxel, J. Anion–cation redox competition and the formation of new compounds in highly covalent systems. Chem. Eur. J. 2, 1053–1059 (1996).
CAS Article Google Scholar
10.
Xie, Y., Saubanere, M. & Doublet, M.-L. Requirements for reversible extra-capacity in Li-rich layered oxides for Li-ion batteries. Energy Environ. Sci. 10, 266–274 (2017).
CAS Article Google Scholar
11.
Ben Yahia, M., Vergnet, J., Saubanère, M. & Doublet, M.-L. Unified picture of anionic redox in Li/Na-ion batteries. Nat. Mater. 18, 496–502 (2019). This work provides a theoretical framework for the unified picture of anionic redox reactions in A-rich transition metal oxides.
ADS PubMed Article CAS Google Scholar
12.
Furuseth, S., Brattås, L., Kjekshus, A., Andresen, A. F. & Fischer, P. On the Crystal Structures of TiS₃, ZrS₃, ZrSe₃, ZrTe₃, HfS₃, and HfSe₃. Acta Chem. Scand. 29a, 623–631 (1975).
Article Google Scholar
13.
Brostigen, G. & Kjekshus, A. Redetermined crystal structure of FeS₂ (pyrite). Acta Chem. Scand. 23, 2186–2188 (1969).
CAS Article Google Scholar
14.
Sasaki, S. et al. A new chemistry route to synthesize layered materials based on the redox reactivity of anionic chalcogen dimers. Angew. Chem. Int. Ed. 57, 13618–13623 (2018).
CAS Article Google Scholar
15.
McCalla, E. et al. Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries. Science 350, 1516–1521 (2015). This work demonstrated a cooperative distortion of the oxygen framework associated with the anionic redox.
ADS CAS Article Google Scholar
16.
Pearce, P. E. et al. Evidence for anionic redox activity in a tridimensional-ordered Li-rich positive electrode β-Li₂IrO₃. Nat. Mater. 16, 580–587 (2017).
ADS CAS PubMed Article Google Scholar
17.
Vergnet, J., Saubanere, M., Doublet, M.-L. & Tarascon, J.-M. The structural stability of P2-layered na-based electrodes during anionic redox. Joule 4, 1–15 (2020).
Article CAS Google Scholar
18.
Saubanere, M., McCalla, E., Tarascon, J.-M. & Doublet, M.-L. The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries. Energy Environ. Sci. 9, 984–991 (2016).
CAS Article Google Scholar
19.
Hu, Q. et al. FeO₂ and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles. Nature 534, 241–244 (2016).
ADS CAS PubMed PubMed Central Article Google Scholar
20.
Streltsov, S. S., Shorikov, A. O., Skornyakov, S. L., Poteryaev, A. I. & Khomskii, D. I. Unexpected 3+ valence of iron in FeO₂, a geologically important material lying “in between” oxides and peroxides. Sci. Rep. 7, 13005 (2017).
ADS PubMed PubMed Central Article CAS Google Scholar
21.
Seo, D.-H. et al. The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials. Nat. Chem. 8, 692–697 (2016). This work uncovered the role of non-bonding oxygen orbitals in the extra capacity delivered by anionic redox.
CAS PubMed Article Google Scholar
22.
Maitra, U. et al. Oxygen redox chemistry without excess alkali metal ions in Na_2/3[Mg_0.28Mn_0.72]O₂. Nat. Chem. 10, 288–295 (2018).
CAS PubMed Article Google Scholar
23.
Kou, X.-j, Ke, H., Zhu, C.-b & Rolfe, P. First-principles study of the chemical bonding and conduction behavior of LiFePO₄. Chem. Phys. 446, 1–6 (2015).
CAS Article Google Scholar
24.
Kinyanjui, M. K. et al. Origin of valence and core excitations in LiFePO₄ and FePO₄. J. Phys. Condens. Matter 22, 275501 (2010).
CAS PubMed Article Google Scholar
25.
Tereshchenko, I. V. et al. The role of semilabile oxygen atoms for intercalation chemistry of the metal-ion battery polyanion cathodes. J. Am. Chem. Soc. 140, 3994–4003 (2018).
CAS PubMed Article Google Scholar
26.
Karakulina, O. M. et al. Antisite disorder and bond valence compensation in Li₂FePO₄F cathode for Li-ion batteries. Chem. Mater. 28, 7578–7581 (2016).
CAS Article Google Scholar
27.
Masese, T. et al. Crystal structural changes and charge compensation mechanism during two lithium extraction/insertion between Li₂FeSiO₄ and FeSiO₄. J. Phys. Chem. C. 119, 10206–10211 (2015).
ADS CAS Article Google Scholar
28.
Fan, X. et al. All-temperature batteries enabled by fluorinated electrolytes with non-polar solvents. Nat. Energy 4, 882–890 (2019).
ADS CAS Article Google Scholar
29.
Yin, W. et al. Structural evolution at the oxidative and reductive limits in the first electrochemical cycle of Li_1.2Ni_0.13Mn_0.54Co_0.13O₂. Nat. Commun. 11, 1252 (2020).
ADS CAS PubMed PubMed Central Article Google Scholar
30.
Pecquenard, B. et al. Structure of hydrated tungsten peroxides [WO₂(O₂)H₂O].nH₂O. Chem. Mater. 10, 1882–1888 (1998).
CAS Article Google Scholar
31.
Famprikis, T., Canepa, P., Dawson, J. A., Saiful Islam, M. & Masquelier, C. Fundamentals of inorganic solid-state electrolytes for batteries. Nat. Mater. 18, 1278–1291 (2019).
ADS CAS PubMed Article Google Scholar
32.
Meutzner, F. et al. Computational analysis and identification of battery materials. Phys. Sci. Rev. 4, 20180044 (2018). This review demonstrates the geometric and crystal-chemical approaches and methodologies to identify perspective electrochemical energy storage materials.
33.
Adams, S. Relationship between bond valence and bond softness of alkali halides and chalcogenides. Acta Cryst. B 57, 278–287 (2001).
CAS Article Google Scholar
34.
Xiao, R., Li, H. & Chen, L. High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory. Sci. Rep. 5, 14227 (2015).
ADS CAS PubMed PubMed Central Article Google Scholar
35.
Eremin, R. A., Kabanova, N. A., Morkhova, Y. A., Golov, A. A. & Blatov, V. A. High-throughput search for potential potassium ion conductors: a combination of geometrical-topological and density functional theory approaches. Solid State Ion. 326, 188–199 (2018).
CAS Article Google Scholar
36.
Fedotov, S. S. et al. Crystallochemical tools in the search for cathode materials of rechargeable Na-ion batteries and analysis of their transport properties. Solid State Ion. 314, 129–140 (2018).
CAS Article Google Scholar
37.
Wang, Y. et al. Design principles for solid-state lithium superionic conductors. Nat. Mater. 14, 1026–1031 (2015). This work reveals a fundamental relationship between anion packing and ionic transport in fast Li-conducting materials.
ADS CAS PubMed PubMed Central Article Google Scholar
38.
Krauskopf, T. et al. Comparing the Descriptors for Investigating the Influence of Lattice Dynamics on Ionic Transport Using the Superionic Conductor Na₃PS_4–xSe_x. J. Am. Chem. Soc. 140, 14464–14473 (2018).
CAS PubMed Article Google Scholar
39.
Saha, S. et al. Structural polymorphism in Na₄Zn(PO₄)₂ driven by rotational order−disorder transitions and the impact of heterovalent substitutions on Na-Ion conductivity. Inorg. Chem. 59, 6528–6540 (2020).
CAS PubMed Article Google Scholar
40.
Jansen, M. Volume effect or paddle-wheel mechanism-fast alkali-metal ionic conduction in solids with rotationally disordered complex anions. Angew. Chem. lnt. Ed. 30, 1547–1558 (1991).
Article Google Scholar
41.
Zhang, Z., Roy, P.-N., Li, H., Avdeev, M. & Nazar, L. F. Coupled cation–anion dynamics enhances cation mobility in room-temperature superionic solid-state electrolytes. J. Am. Chem. Soc. 141, 19360–19372 (2019).
CAS PubMed Article Google Scholar
42.
Smith, J. G. & Siegel, D. J. Low-temperature paddlewheel effect in glassy solid electrolytes. Nat. Commun. 11, 1483 (2020).
ADS CAS PubMed PubMed Central Article Google Scholar
43.
Murugan, R., Thangadurai, V. & Weppner, W. Fast lithium ion conduction in garnet-type Li₇La₃Zr₂O₁₂. Angew. Chem. Int. Ed. 46, 7778–7781 (2007).
CAS Article Google Scholar
44.
Thangadurai, V., Narayanan, S. & Pinzaru, D. Garnet-type solid-state fast Li ion conductors for Li batteries: critical review. Chem. Soc. Rev. 43, 4714–4727 (2014).
CAS PubMed Article Google Scholar
45.
Kanno, R. & Murayama, M. Lithium ionic conductor Thio-LISICON: the Li₂S - GeS₂ -P₂S₅ system. J. Electrochem. Soc. 148, A742 (2001).
CAS Article Google Scholar
46.
Kamaya, N. et al. A lithium superionic conductor. Nat. Mater. 10, 682–686 (2011). This work demonstrated that high ionic conductivity exceeding that of liquid organic electrolytes can be achieved in non-oxide inorganic solid.
ADS CAS PubMed Article Google Scholar
47.
Kato, Y. et al. High-power all-solid-state batteries using sulfide superionic conductors. Nat. Energy 1, 16030 (2016).
ADS CAS Article Google Scholar
48.
Adeli, P. et al. Boosting solid-state diffusivity and conductivity in lithium superionic argyrodites by halide substitution. Angew. Chem., Int. Ed. 131, 8773–8778 (2019).
Article Google Scholar
49.
Liu, Z. et al. Anomalous high ionic conductivity of nanoporous β-Li₃PS₄. J. Am. Chem. Soc. 135, 975–978 (2013).
CAS PubMed Article Google Scholar
50.
Li, X. et al. Progress and perspectives on halide lithium conductors for all-solid-state lithium batteries. Energy Environ. Sci. 13, 1429–1461 (2020).
CAS Article Google Scholar
51.
Pimenta, V. et al. Synthesis of Li-Rich NMC: a comprehensive study. Chem. Mater. 29, 9923–9936 (2017).
CAS Article Google Scholar
52.
Kang, K. & Ceder, G. Factors that affect Li mobility in layered lithium transition metal oxides. Phys. Rev. B 74, 094105 (2006).
ADS Article CAS Google Scholar
53.
Lin, F. et al. Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries. Nat. Commun. 5, 3529 (2014).
ADS PubMed Article CAS Google Scholar
54.
Lee, J. et al. Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries. Science 343, 519–522 (2014).
ADS CAS PubMed Article Google Scholar
55.
Fedotov, S. et al. Crystal structure and Li-ion transport in Li₂CoPO₄F high-voltage cathode material for Li-ion batteries. J. Phys. Chem. C. 121, 3194–3202 (2017).
CAS Article Google Scholar
56.
Yamakawa, S., Yamasaki, H., Koyama, T. & Asahi, R. Numerical study of Li diffusion in polycrystalline LiCoO₂. J. Power Sources 223, 199–205 (2013).
CAS Article Google Scholar
57.
Moriwake, H. et al. First-principles calculations of lithium-ion migration at a coherent grain boundary in a cathode material LiCoO₂. Adv. Mater. 25, 618–622 (2013).
CAS PubMed Article Google Scholar
58.
Gao, Y. et al. Classical and emerging characterization techniques for investigation of ion transport mechanisms in crystalline fast ionic conductors. Chem. Rev. 120, 5954–6008 (2020).
CAS PubMed Article Google Scholar
59.
Casas-Cabanas, M., Reynaud, M., Rikarte, J., Horbach, P. & Rodriguez-Carvajal, J. FAULTS: a program for refinement of structures with extended defects. J. Appl. Crystallogr. 49, 2259–2269 (2016). This work introduces a tool for rigorous treatment of powder diffraction patterns from faulted structures.
CAS Article Google Scholar
60.
Shunmugasundaram, R., Arumugam, R. S. & Dahn, J. R. A study of stacking faults and superlattice ordering in some li-rich layered transition metal oxide positive electrode materials. J. Electrochem. Soc. 163, A1394–A1400 (2016).
CAS Article Google Scholar
61.
Serrano-Sevillano, J. et al. Enhanced electrochemical performance of Li-rich cathode materials through microstructural control. Phys. Chem. Chem. Phys. 20, 23112–23122 (2018).
CAS PubMed Article Google Scholar
62.
Mancini, A. & Malavasi, L. Recent advances in the application of total scattering methods to functional materials. Chem. Commun. 51, 16592–16604 (2015).
CAS Article Google Scholar
63.
Ji, H. et al. Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteries. Nat. Commun. 10, 592 (2019).
ADS CAS PubMed PubMed Central Article Google Scholar
64.
Pecher, O., Carretero-González, J., Griffith, K. J. & Grey, C. P. Materials’ methods: NMR in battery research. Chem. Mater. 29, 213–242 (2017).
CAS Article Google Scholar
65.
Hadermann, J. & Abakumov, A. M. Structure solution and refinement of metal-ion battery cathode materials using electron diffraction tomography. Acta Cryst. B 75, 485–494 (2019). This review demonstrates capabilities of quantitative electron crystallography in structural characterization of battery materials.
CAS Article Google Scholar
66.
Karakulina, O. M., Demortière, A., Dachraoui, W., Abakumov, A. M. & Hadermann, J. In situ electron diffraction tomography using a liquid-electrochemical transmission electron microscopy cell for crystal structure determination of cathode materials for li-ion batteries. Nano Lett. 18, 6286–6291 (2018).
ADS CAS PubMed Article Google Scholar
67.
Palatinus, L., Petříček, V. & Antunes Corrêa, C. Structure refinement using precession electron diffraction tomography and dynamical diffraction: theory and implementation. Acta Cryst. A 71, 235–244 (2015).
CAS Article Google Scholar
68.
Mugnaioli, E. & Gorelik, T. E. Structure analysis of materials at the order–disorder borderline using three-dimensional electron diffraction. Acta Cryst. B 75, 550–563 (2019).
CAS Article Google Scholar
69.
Sathiya, M. et al. Origin of voltage decay in high-capacity layered oxide electrodes. Nat. Mater. 14, 230–238 (2015).
ADS CAS Article Google Scholar
70.
Chung, S.-Y., Choi, S.-Y., Yamamoto, T. & Ikuhara, Y. Atomic-scale visualization of antisite defects in LiFePO₄. Phys. Rev. Lett. 100, 125502 (2008).
ADS PubMed Article CAS Google Scholar
71.
Gu, L. et al. Direct observation of lithium staging in partially delithiated LiFePO₄ at atomic resolution. J. Am. Chem. Soc. 133, 4661–4663 (2011).
CAS PubMed Article Google Scholar
72.
Lozano, J. G., Martinez, G. T., Jin, L., Nellist, P. D. & Bruce, P. G. Low-Dose aberration-free imaging of Li-rich cathode materials at various states of charge using electron ptychography. Nano Lett. 18, 6850–6855 (2018).
ADS CAS PubMed Article Google Scholar
73.
Yücelen, E., Lazić, I. & Bosch, E. G. T. Phase contrast scanning transmission electron microscopy imaging of light and heavy atoms at the limit of contrast and resolution. Sci. Rep. 8, 2676 (2018).
ADS PubMed PubMed Central Article CAS Google Scholar
74.
Van Aert, S. et al. Advanced electron crystallography through model based imaging. IUCrJ 3, 71–83 (2016).
PubMed PubMed Central Article CAS Google Scholar
75.
Zaanen, J., Sawatzky, G. A. & Allen, J. W. Band gaps and electronic structure of transition-metal compounds. Phys. Rev. Lett. 55, 418–421 (1985).
ADS CAS PubMed Article Google Scholar
76.
Foix, D., Sathiya, M., McCalla, E., Tarascon, J.-M. & Gonbeau, D. X-ray photoemission spectroscopy study of cationic and anionic redox processes in high-capacity Li-ion battery layered-oxide electrodes. J. Phys. Chem. C. 120, 862–874 (2016).
CAS Article Google Scholar
77.
Assat, G. et al. Fundamental interplay between anionic/cationic redox governing the kinetics and thermodynamics of lithium-rich cathodes. Nat. Commun. 8, 2219 (2017).
ADS PubMed PubMed Central Article CAS Google Scholar
78.
Yang, W. & Devereaux, T. Anionic and cationic redox and interfaces in batteries: advances from soft X-ray absorption spectroscopy to resonant inelastic scattering. J. Power Sour. 389, 188–197 (2018).
ADS CAS Article Google Scholar
79.
Gent, W. E. et al. Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides. Nat. Commun. 8, 2091 (2017).
ADS PubMed PubMed Central Article CAS Google Scholar
80.
Chen, H. et al. Carbonophosphates: a new family of cathode materials for li-ion batteries identified computationally. Chem. Mater. 24, 2009–2016 (2012).
ADS CAS Article Google Scholar
81.
Hautier, G. et al. Designing multielectron lithium-ion phosphate cathodes by mixing transition metals. Chem. Mater. 25, 2064–2074 (2013).
CAS Article Google Scholar
82.
Panin, R. V. et al. Pyrophosphates AMoP₂O₇ (A = Li and Na): Synthesis, structure and electrochemical properties. Mater. Res. Bull. 106, 170–175 (2018).
CAS Article Google Scholar
83.
Jain, A. et al. A computational investigation of Li₉M₃(P₂O₇)₃(PO₄)₂ (M = V, Mo) as cathodes for li ion batteries. J. Electrochem. Soc. 159, A622–A633 (2012).
CAS Article Google Scholar
84.
Hautier, G. et al. Phosphates as lithium-ion battery cathodes: an evaluation based on high-throughput ab initio calculations. Chem. Mater. 23, 3495–3508 (2011).
CAS Article Google Scholar
85.
Herklotz, M. et al. Electrochemical oxidation of trivalent chromium in a phosphate matrix: Li₃Cr₂(PO₄)₃ as cathode material for lithium ion batteries. Electrochim. Acta 139, 356–364 (2014).
CAS Article Google Scholar
86.
Perez, A. J. et al. Approaching the limits of cationic and anionic electrochemical activity with the Li-rich layered rocksalt Li₃IrO₄. Nat. Energy 2, 954–962 (2017).
ADS CAS Article Google Scholar
87.
Yabuuchi, N. et al. High-capacity electrode materials for rechargeable lithium batteries: Li₃NbO₄-based system with cation-disordered rocksalt structure. Proc. Natl Acad. Sci. USA 112, 7650–7655 (2015).
ADS CAS PubMed Article Google Scholar
88.
House, R. A. et al. Lithium manganese oxyfluoride as a new cathode material exhibiting oxygen redox. Energy Environ. Sci. 11, 926–932 (2018).
CAS Article Google Scholar
89.
House, R. A. et al. Superstructure control of first-cycle voltage hysteresis in oxygen-redox cathodes. Nature 577, 502–508 (2020).
ADS CAS PubMed Article Google Scholar
90.
Ji, H. et al. Ultrahigh power and energy density in partially ordered lithium-ion cathode materials. Nat. Energy 5, 213–221 (2020).
ADS CAS Article Google Scholar
91.
Saha, S. et al. Exploring the bottlenecks of anionic redox in Li-rich layered sulfides. Nat. Energy 4, 977–987 (2019).
ADS CAS Article Google Scholar
92.
Schmidt, J., Marques, M. R. G., Botti, S. & Marques, M. A. L. Recent advances and applications of machine learning in solid state materials science. npj Comput. Mater. 5, 83 (2019).
ADS Article Google Scholar
93.
Winter, S. M. et al. Models and materials for generalized Kitaev magnetism. J. Phys.: Condens. Matter 29, 493002 (2017).
Google Scholar
94.
Alekseeva, A. M. et al. New superconductor Li_xFe_1+δSe (x ≤ 0.07, T_c up to 44 K) by an electrochemical route. Sci. Rep. 6, 25624 (2016).
ADS CAS PubMed PubMed Central Article Google Scholar
95.
Lu, Z. et al. Electrochemical tuning of layered lithium transition metal oxides for improvement of oxygen evolution reaction. Nat. Commun. 5, 4345 (2014).
ADS CAS PubMed Article Google Scholar
96.
Imada, M., Fujimori, A. & Tokura, Y. Metal-insulator transitions. Rev. Mod. Phys. 70, 1039–1263 (1998).
ADS CAS Article Google Scholar
97.
Gutierrez, A., Benedek, N. A. & Manthiram, A. Crystal-chemical guide for understanding redox energy variations of M^2+/3+ couples in polyanion cathodes for lithium-ion batteries. Chem. Mater. 25, 4010–4016 (2013). This work provides crystal-chemical rationale behind the redox potentials in polyanion cathodes.
CAS Article Google Scholar
98.
Fedotov, S. S. et al. Titanium-based potassium-ion battery positive electrode with extraordinarily high redox potential. Nat. Commun. 11, 1484 (2020).
ADS CAS PubMed PubMed Central Article Google Scholar
99.
Adams, S. From bond valence maps to energy landscapes for mobile ions in ion-conducting solids. Solid State Ion. 177, 1625–1630 (2006).
CAS Article Google Scholar
100.
Adams, S. & Rao, R. P. Transport pathways for mobile ions in disordered solids from the analysis of energy-scaled bond-valence mismatch landscapes. Phys. Chem. Chem. Phys. 11, 3210 (2009).
CAS PubMed Article Google Scholar

Original Text (This is the original text for your reference.)

1.
Manthiram, A. A reflection on lithium-ion battery cathode chemistry. Nat. Commun. 11, 1550 (2020).
ADS CAS PubMed PubMed Central Article Google Scholar
2.
Urban, A., Seo, D.-H. & Ceder, G. Computational understanding of Li-ion batteries. npj Comput. Mater. 2, 16002 (2016).
ADS CAS Article Google Scholar
3.
Islam, M. S. & Fisher, C. A. J. Lithium and sodium battery cathode materials: computational insights into voltage, diffusion and nanostructural properties. Chem. Soc. Rev. 43, 185–204 (2014).
CAS PubMed Article Google Scholar
4.
Tabor, D. P. et al. Accelerating the discovery of materials for clean energy in the era of smart automation. Nat. Rev. Mater. 3, 5–20 (2018).
ADS CAS Article Google Scholar
5.
de Pablo, J. J. et al. New frontiers for the materials genome initiative. Npj Comput. Mater. 5, 41 (2019).
ADS Article Google Scholar
6.
Gomes, C. P., Selman, B. & Gregoire, J. M. Artificial intelligence for materials discovery. MRS Bull. 44, 538–544 (2019).
Article Google Scholar
7.
Assat, G. & Tarascon, J.-M. Fundamental understanding and practical challenges of anionic redox activity in Li-ion batteries. Nat. Energy 3, 373–386 (2018). This seminal review highlights theoretical background, practical realizationand limitations of a reversible and stable anionic redox activity in metal-ion battery cathodes.
ADS CAS Article Google Scholar
8.
Hong, J. et al. Metal–oxygen decoordination stabilizes anion redox in Li-rich oxides. Nat. Mater. 18, 256–265 (2019).
ADS CAS Article Google Scholar
9.
Rouxel, J. Anion–cation redox competition and the formation of new compounds in highly covalent systems. Chem. Eur. J. 2, 1053–1059 (1996).
CAS Article Google Scholar
10.
Xie, Y., Saubanere, M. & Doublet, M.-L. Requirements for reversible extra-capacity in Li-rich layered oxides for Li-ion batteries. Energy Environ. Sci. 10, 266–274 (2017).
CAS Article Google Scholar
11.
Ben Yahia, M., Vergnet, J., Saubanère, M. & Doublet, M.-L. Unified picture of anionic redox in Li/Na-ion batteries. Nat. Mater. 18, 496–502 (2019). This work provides a theoretical framework for the unified picture of anionic redox reactions in A-rich transition metal oxides.
ADS PubMed Article CAS Google Scholar
12.
Furuseth, S., Brattås, L., Kjekshus, A., Andresen, A. F. & Fischer, P. On the Crystal Structures of TiS₃, ZrS₃, ZrSe₃, ZrTe₃, HfS₃, and HfSe₃. Acta Chem. Scand. 29a, 623–631 (1975).
Article Google Scholar
13.
Brostigen, G. & Kjekshus, A. Redetermined crystal structure of FeS₂ (pyrite). Acta Chem. Scand. 23, 2186–2188 (1969).
CAS Article Google Scholar
14.
Sasaki, S. et al. A new chemistry route to synthesize layered materials based on the redox reactivity of anionic chalcogen dimers. Angew. Chem. Int. Ed. 57, 13618–13623 (2018).
CAS Article Google Scholar
15.
McCalla, E. et al. Visualization of O-O peroxo-like dimers in high-capacity layered oxides for Li-ion batteries. Science 350, 1516–1521 (2015). This work demonstrated a cooperative distortion of the oxygen framework associated with the anionic redox.
ADS CAS Article Google Scholar
16.
Pearce, P. E. et al. Evidence for anionic redox activity in a tridimensional-ordered Li-rich positive electrode β-Li₂IrO₃. Nat. Mater. 16, 580–587 (2017).
ADS CAS PubMed Article Google Scholar
17.
Vergnet, J., Saubanere, M., Doublet, M.-L. & Tarascon, J.-M. The structural stability of P2-layered na-based electrodes during anionic redox. Joule 4, 1–15 (2020).
Article CAS Google Scholar
18.
Saubanere, M., McCalla, E., Tarascon, J.-M. & Doublet, M.-L. The intriguing question of anionic redox in high-energy density cathodes for Li-ion batteries. Energy Environ. Sci. 9, 984–991 (2016).
CAS Article Google Scholar
19.
Hu, Q. et al. FeO₂ and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles. Nature 534, 241–244 (2016).
ADS CAS PubMed PubMed Central Article Google Scholar
20.
Streltsov, S. S., Shorikov, A. O., Skornyakov, S. L., Poteryaev, A. I. & Khomskii, D. I. Unexpected 3+ valence of iron in FeO₂, a geologically important material lying “in between” oxides and peroxides. Sci. Rep. 7, 13005 (2017).
ADS PubMed PubMed Central Article CAS Google Scholar
21.
Seo, D.-H. et al. The structural and chemical origin of the oxygen redox activity in layered and cation-disordered Li-excess cathode materials. Nat. Chem. 8, 692–697 (2016). This work uncovered the role of non-bonding oxygen orbitals in the extra capacity delivered by anionic redox.
CAS PubMed Article Google Scholar
22.
Maitra, U. et al. Oxygen redox chemistry without excess alkali metal ions in Na_2/3[Mg_0.28Mn_0.72]O₂. Nat. Chem. 10, 288–295 (2018).
CAS PubMed Article Google Scholar
23.
Kou, X.-j, Ke, H., Zhu, C.-b & Rolfe, P. First-principles study of the chemical bonding and conduction behavior of LiFePO₄. Chem. Phys. 446, 1–6 (2015).
CAS Article Google Scholar
24.
Kinyanjui, M. K. et al. Origin of valence and core excitations in LiFePO₄ and FePO₄. J. Phys. Condens. Matter 22, 275501 (2010).
CAS PubMed Article Google Scholar
25.
Tereshchenko, I. V. et al. The role of semilabile oxygen atoms for intercalation chemistry of the metal-ion battery polyanion cathodes. J. Am. Chem. Soc. 140, 3994–4003 (2018).
CAS PubMed Article Google Scholar
26.
Karakulina, O. M. et al. Antisite disorder and bond valence compensation in Li₂FePO₄F cathode for Li-ion batteries. Chem. Mater. 28, 7578–7581 (2016).
CAS Article Google Scholar
27.
Masese, T. et al. Crystal structural changes and charge compensation mechanism during two lithium extraction/insertion between Li₂FeSiO₄ and FeSiO₄. J. Phys. Chem. C. 119, 10206–10211 (2015).
ADS CAS Article Google Scholar
28.
Fan, X. et al. All-temperature batteries enabled by fluorinated electrolytes with non-polar solvents. Nat. Energy 4, 882–890 (2019).
ADS CAS Article Google Scholar
29.
Yin, W. et al. Structural evolution at the oxidative and reductive limits in the first electrochemical cycle of Li_1.2Ni_0.13Mn_0.54Co_0.13O₂. Nat. Commun. 11, 1252 (2020).
ADS CAS PubMed PubMed Central Article Google Scholar
30.
Pecquenard, B. et al. Structure of hydrated tungsten peroxides [WO₂(O₂)H₂O].nH₂O. Chem. Mater. 10, 1882–1888 (1998).
CAS Article Google Scholar
31.
Famprikis, T., Canepa, P., Dawson, J. A., Saiful Islam, M. & Masquelier, C. Fundamentals of inorganic solid-state electrolytes for batteries. Nat. Mater. 18, 1278–1291 (2019).
ADS CAS PubMed Article Google Scholar
32.
Meutzner, F. et al. Computational analysis and identification of battery materials. Phys. Sci. Rev. 4, 20180044 (2018). This review demonstrates the geometric and crystal-chemical approaches and methodologies to identify perspective electrochemical energy storage materials.
33.
Adams, S. Relationship between bond valence and bond softness of alkali halides and chalcogenides. Acta Cryst. B 57, 278–287 (2001).
CAS Article Google Scholar
34.
Xiao, R., Li, H. & Chen, L. High-throughput design and optimization of fast lithium ion conductors by the combination of bond-valence method and density functional theory. Sci. Rep. 5, 14227 (2015).
ADS CAS PubMed PubMed Central Article Google Scholar
35.
Eremin, R. A., Kabanova, N. A., Morkhova, Y. A., Golov, A. A. & Blatov, V. A. High-throughput search for potential potassium ion conductors: a combination of geometrical-topological and density functional theory approaches. Solid State Ion. 326, 188–199 (2018).
CAS Article Google Scholar
36.
Fedotov, S. S. et al. Crystallochemical tools in the search for cathode materials of rechargeable Na-ion batteries and analysis of their transport properties. Solid State Ion. 314, 129–140 (2018).
CAS Article Google Scholar
37.
Wang, Y. et al. Design principles for solid-state lithium superionic conductors. Nat. Mater. 14, 1026–1031 (2015). This work reveals a fundamental relationship between anion packing and ionic transport in fast Li-conducting materials.
ADS CAS PubMed PubMed Central Article Google Scholar
38.
Krauskopf, T. et al. Comparing the Descriptors for Investigating the Influence of Lattice Dynamics on Ionic Transport Using the Superionic Conductor Na₃PS_4–xSe_x. J. Am. Chem. Soc. 140, 14464–14473 (2018).
CAS PubMed Article Google Scholar
39.
Saha, S. et al. Structural polymorphism in Na₄Zn(PO₄)₂ driven by rotational order−disorder transitions and the impact of heterovalent substitutions on Na-Ion conductivity. Inorg. Chem. 59, 6528–6540 (2020).
CAS PubMed Article Google Scholar
40.
Jansen, M. Volume effect or paddle-wheel mechanism-fast alkali-metal ionic conduction in solids with rotationally disordered complex anions. Angew. Chem. lnt. Ed. 30, 1547–1558 (1991).
Article Google Scholar
41.
Zhang, Z., Roy, P.-N., Li, H., Avdeev, M. & Nazar, L. F. Coupled cation–anion dynamics enhances cation mobility in room-temperature superionic solid-state electrolytes. J. Am. Chem. Soc. 141, 19360–19372 (2019).
CAS PubMed Article Google Scholar
42.
Smith, J. G. & Siegel, D. J. Low-temperature paddlewheel effect in glassy solid electrolytes. Nat. Commun. 11, 1483 (2020).
ADS CAS PubMed PubMed Central Article Google Scholar
43.
Murugan, R., Thangadurai, V. & Weppner, W. Fast lithium ion conduction in garnet-type Li₇La₃Zr₂O₁₂. Angew. Chem. Int. Ed. 46, 7778–7781 (2007).
CAS Article Google Scholar
44.
Thangadurai, V., Narayanan, S. & Pinzaru, D. Garnet-type solid-state fast Li ion conductors for Li batteries: critical review. Chem. Soc. Rev. 43, 4714–4727 (2014).
CAS PubMed Article Google Scholar
45.
Kanno, R. & Murayama, M. Lithium ionic conductor Thio-LISICON: the Li₂S - GeS₂ -P₂S₅ system. J. Electrochem. Soc. 148, A742 (2001).
CAS Article Google Scholar
46.
Kamaya, N. et al. A lithium superionic conductor. Nat. Mater. 10, 682–686 (2011). This work demonstrated that high ionic conductivity exceeding that of liquid organic electrolytes can be achieved in non-oxide inorganic solid.
ADS CAS PubMed Article Google Scholar
47.
Kato, Y. et al. High-power all-solid-state batteries using sulfide superionic conductors. Nat. Energy 1, 16030 (2016).
ADS CAS Article Google Scholar
48.
Adeli, P. et al. Boosting solid-state diffusivity and conductivity in lithium superionic argyrodites by halide substitution. Angew. Chem., Int. Ed. 131, 8773–8778 (2019).
Article Google Scholar
49.
Liu, Z. et al. Anomalous high ionic conductivity of nanoporous β-Li₃PS₄. J. Am. Chem. Soc. 135, 975–978 (2013).
CAS PubMed Article Google Scholar
50.
Li, X. et al. Progress and perspectives on halide lithium conductors for all-solid-state lithium batteries. Energy Environ. Sci. 13, 1429–1461 (2020).
CAS Article Google Scholar
51.
Pimenta, V. et al. Synthesis of Li-Rich NMC: a comprehensive study. Chem. Mater. 29, 9923–9936 (2017).
CAS Article Google Scholar
52.
Kang, K. & Ceder, G. Factors that affect Li mobility in layered lithium transition metal oxides. Phys. Rev. B 74, 094105 (2006).
ADS Article CAS Google Scholar
53.
Lin, F. et al. Surface reconstruction and chemical evolution of stoichiometric layered cathode materials for lithium-ion batteries. Nat. Commun. 5, 3529 (2014).
ADS PubMed Article CAS Google Scholar
54.
Lee, J. et al. Unlocking the potential of cation-disordered oxides for rechargeable lithium batteries. Science 343, 519–522 (2014).
ADS CAS PubMed Article Google Scholar
55.
Fedotov, S. et al. Crystal structure and Li-ion transport in Li₂CoPO₄F high-voltage cathode material for Li-ion batteries. J. Phys. Chem. C. 121, 3194–3202 (2017).
CAS Article Google Scholar
56.
Yamakawa, S., Yamasaki, H., Koyama, T. & Asahi, R. Numerical study of Li diffusion in polycrystalline LiCoO₂. J. Power Sources 223, 199–205 (2013).
CAS Article Google Scholar
57.
Moriwake, H. et al. First-principles calculations of lithium-ion migration at a coherent grain boundary in a cathode material LiCoO₂. Adv. Mater. 25, 618–622 (2013).
CAS PubMed Article Google Scholar
58.
Gao, Y. et al. Classical and emerging characterization techniques for investigation of ion transport mechanisms in crystalline fast ionic conductors. Chem. Rev. 120, 5954–6008 (2020).
CAS PubMed Article Google Scholar
59.
Casas-Cabanas, M., Reynaud, M., Rikarte, J., Horbach, P. & Rodriguez-Carvajal, J. FAULTS: a program for refinement of structures with extended defects. J. Appl. Crystallogr. 49, 2259–2269 (2016). This work introduces a tool for rigorous treatment of powder diffraction patterns from faulted structures.
CAS Article Google Scholar
60.
Shunmugasundaram, R., Arumugam, R. S. & Dahn, J. R. A study of stacking faults and superlattice ordering in some li-rich layered transition metal oxide positive electrode materials. J. Electrochem. Soc. 163, A1394–A1400 (2016).
CAS Article Google Scholar
61.
Serrano-Sevillano, J. et al. Enhanced electrochemical performance of Li-rich cathode materials through microstructural control. Phys. Chem. Chem. Phys. 20, 23112–23122 (2018).
CAS PubMed Article Google Scholar
62.
Mancini, A. & Malavasi, L. Recent advances in the application of total scattering methods to functional materials. Chem. Commun. 51, 16592–16604 (2015).
CAS Article Google Scholar
63.
Ji, H. et al. Hidden structural and chemical order controls lithium transport in cation-disordered oxides for rechargeable batteries. Nat. Commun. 10, 592 (2019).
ADS CAS PubMed PubMed Central Article Google Scholar
64.
Pecher, O., Carretero-González, J., Griffith, K. J. & Grey, C. P. Materials’ methods: NMR in battery research. Chem. Mater. 29, 213–242 (2017).
CAS Article Google Scholar
65.
Hadermann, J. & Abakumov, A. M. Structure solution and refinement of metal-ion battery cathode materials using electron diffraction tomography. Acta Cryst. B 75, 485–494 (2019). This review demonstrates capabilities of quantitative electron crystallography in structural characterization of battery materials.
CAS Article Google Scholar
66.
Karakulina, O. M., Demortière, A., Dachraoui, W., Abakumov, A. M. & Hadermann, J. In situ electron diffraction tomography using a liquid-electrochemical transmission electron microscopy cell for crystal structure determination of cathode materials for li-ion batteries. Nano Lett. 18, 6286–6291 (2018).
ADS CAS PubMed Article Google Scholar
67.
Palatinus, L., Petříček, V. & Antunes Corrêa, C. Structure refinement using precession electron diffraction tomography and dynamical diffraction: theory and implementation. Acta Cryst. A 71, 235–244 (2015).
CAS Article Google Scholar
68.
Mugnaioli, E. & Gorelik, T. E. Structure analysis of materials at the order–disorder borderline using three-dimensional electron diffraction. Acta Cryst. B 75, 550–563 (2019).
CAS Article Google Scholar
69.
Sathiya, M. et al. Origin of voltage decay in high-capacity layered oxide electrodes. Nat. Mater. 14, 230–238 (2015).
ADS CAS Article Google Scholar
70.
Chung, S.-Y., Choi, S.-Y., Yamamoto, T. & Ikuhara, Y. Atomic-scale visualization of antisite defects in LiFePO₄. Phys. Rev. Lett. 100, 125502 (2008).
ADS PubMed Article CAS Google Scholar
71.
Gu, L. et al. Direct observation of lithium staging in partially delithiated LiFePO₄ at atomic resolution. J. Am. Chem. Soc. 133, 4661–4663 (2011).
CAS PubMed Article Google Scholar
72.
Lozano, J. G., Martinez, G. T., Jin, L., Nellist, P. D. & Bruce, P. G. Low-Dose aberration-free imaging of Li-rich cathode materials at various states of charge using electron ptychography. Nano Lett. 18, 6850–6855 (2018).
ADS CAS PubMed Article Google Scholar
73.
Yücelen, E., Lazić, I. & Bosch, E. G. T. Phase contrast scanning transmission electron microscopy imaging of light and heavy atoms at the limit of contrast and resolution. Sci. Rep. 8, 2676 (2018).
ADS PubMed PubMed Central Article CAS Google Scholar
74.
Van Aert, S. et al. Advanced electron crystallography through model based imaging. IUCrJ 3, 71–83 (2016).
PubMed PubMed Central Article CAS Google Scholar
75.
Zaanen, J., Sawatzky, G. A. & Allen, J. W. Band gaps and electronic structure of transition-metal compounds. Phys. Rev. Lett. 55, 418–421 (1985).
ADS CAS PubMed Article Google Scholar
76.
Foix, D., Sathiya, M., McCalla, E., Tarascon, J.-M. & Gonbeau, D. X-ray photoemission spectroscopy study of cationic and anionic redox processes in high-capacity Li-ion battery layered-oxide electrodes. J. Phys. Chem. C. 120, 862–874 (2016).
CAS Article Google Scholar
77.
Assat, G. et al. Fundamental interplay between anionic/cationic redox governing the kinetics and thermodynamics of lithium-rich cathodes. Nat. Commun. 8, 2219 (2017).
ADS PubMed PubMed Central Article CAS Google Scholar
78.
Yang, W. & Devereaux, T. Anionic and cationic redox and interfaces in batteries: advances from soft X-ray absorption spectroscopy to resonant inelastic scattering. J. Power Sour. 389, 188–197 (2018).
ADS CAS Article Google Scholar
79.
Gent, W. E. et al. Coupling between oxygen redox and cation migration explains unusual electrochemistry in lithium-rich layered oxides. Nat. Commun. 8, 2091 (2017).
ADS PubMed PubMed Central Article CAS Google Scholar
80.
Chen, H. et al. Carbonophosphates: a new family of cathode materials for li-ion batteries identified computationally. Chem. Mater. 24, 2009–2016 (2012).
ADS CAS Article Google Scholar
81.
Hautier, G. et al. Designing multielectron lithium-ion phosphate cathodes by mixing transition metals. Chem. Mater. 25, 2064–2074 (2013).
CAS Article Google Scholar
82.
Panin, R. V. et al. Pyrophosphates AMoP₂O₇ (A = Li and Na): Synthesis, structure and electrochemical properties. Mater. Res. Bull. 106, 170–175 (2018).
CAS Article Google Scholar
83.
Jain, A. et al. A computational investigation of Li₉M₃(P₂O₇)₃(PO₄)₂ (M = V, Mo) as cathodes for li ion batteries. J. Electrochem. Soc. 159, A622–A633 (2012).
CAS Article Google Scholar
84.
Hautier, G. et al. Phosphates as lithium-ion battery cathodes: an evaluation based on high-throughput ab initio calculations. Chem. Mater. 23, 3495–3508 (2011).
CAS Article Google Scholar
85.
Herklotz, M. et al. Electrochemical oxidation of trivalent chromium in a phosphate matrix: Li₃Cr₂(PO₄)₃ as cathode material for lithium ion batteries. Electrochim. Acta 139, 356–364 (2014).
CAS Article Google Scholar
86.
Perez, A. J. et al. Approaching the limits of cationic and anionic electrochemical activity with the Li-rich layered rocksalt Li₃IrO₄. Nat. Energy 2, 954–962 (2017).
ADS CAS Article Google Scholar
87.
Yabuuchi, N. et al. High-capacity electrode materials for rechargeable lithium batteries: Li₃NbO₄-based system with cation-disordered rocksalt structure. Proc. Natl Acad. Sci. USA 112, 7650–7655 (2015).
ADS CAS PubMed Article Google Scholar
88.
House, R. A. et al. Lithium manganese oxyfluoride as a new cathode material exhibiting oxygen redox. Energy Environ. Sci. 11, 926–932 (2018).
CAS Article Google Scholar
89.
House, R. A. et al. Superstructure control of first-cycle voltage hysteresis in oxygen-redox cathodes. Nature 577, 502–508 (2020).
ADS CAS PubMed Article Google Scholar
90.
Ji, H. et al. Ultrahigh power and energy density in partially ordered lithium-ion cathode materials. Nat. Energy 5, 213–221 (2020).
ADS CAS Article Google Scholar
91.
Saha, S. et al. Exploring the bottlenecks of anionic redox in Li-rich layered sulfides. Nat. Energy 4, 977–987 (2019).
ADS CAS Article Google Scholar
92.
Schmidt, J., Marques, M. R. G., Botti, S. & Marques, M. A. L. Recent advances and applications of machine learning in solid state materials science. npj Comput. Mater. 5, 83 (2019).
ADS Article Google Scholar
93.
Winter, S. M. et al. Models and materials for generalized Kitaev magnetism. J. Phys.: Condens. Matter 29, 493002 (2017).
Google Scholar
94.
Alekseeva, A. M. et al. New superconductor Li_xFe_1+δSe (x ≤ 0.07, T_c up to 44 K) by an electrochemical route. Sci. Rep. 6, 25624 (2016).
ADS CAS PubMed PubMed Central Article Google Scholar
95.
Lu, Z. et al. Electrochemical tuning of layered lithium transition metal oxides for improvement of oxygen evolution reaction. Nat. Commun. 5, 4345 (2014).
ADS CAS PubMed Article Google Scholar
96.
Imada, M., Fujimori, A. & Tokura, Y. Metal-insulator transitions. Rev. Mod. Phys. 70, 1039–1263 (1998).
ADS CAS Article Google Scholar
97.
Gutierrez, A., Benedek, N. A. & Manthiram, A. Crystal-chemical guide for understanding redox energy variations of M^2+/3+ couples in polyanion cathodes for lithium-ion batteries. Chem. Mater. 25, 4010–4016 (2013). This work provides crystal-chemical rationale behind the redox potentials in polyanion cathodes.
CAS Article Google Scholar
98.
Fedotov, S. S. et al. Titanium-based potassium-ion battery positive electrode with extraordinarily high redox potential. Nat. Commun. 11, 1484 (2020).
ADS CAS PubMed PubMed Central Article Google Scholar
99.
Adams, S. From bond valence maps to energy landscapes for mobile ions in ion-conducting solids. Solid State Ion. 177, 1625–1630 (2006).
CAS Article Google Scholar
100.
Adams, S. & Rao, R. P. Transport pathways for mobile ions in disordered solids from the analysis of energy-scaled bond-valence mismatch landscapes. Phys. Chem. Chem. Phys. 11, 3210 (2009).
CAS PubMed Article Google Scholar

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