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RESEARCH PAPER · Science Advances · 2021

Anion ordering enables fast H − conduction at low temperatures

Hiroki Ubukata, Fumitaka Takeiri, Kazuki Shitara, Cédric Tassel, Takashi Kei SAITO, Takashi Kamiyama, Thibault Broux, Akihide Kuwabara, Genki Kobayashi, Hiroshi Kageyama

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Anion ordering enables fast H − conduction at low temperaturesOriginalRecent Progress on Mixed-Anion Materials for Energy Applications110Expanding the hydride chemistry: antiperovskites A 3 MO 4 H (A = Rb, Cs; M = Mo, W) introducing the transition oxometalate hydrides9Stabilization of a high H − -conducting phase via K doping of Ba–Li oxyhydride13Room-Temperature Fast H– Conduction in Oxygen-Substituted Lanthanum Hydride86Fast Hydride-Ion Conduction in Perovskite Hydrides AELiH325Synthesis, structure, and electrical conductivity of Sr2LiH2N nitride hydride11Sequential Pressure-Induced B1–B2 Transitions in the Anion-Ordered Oxyhydride Ba2YHO32The impacts of charge transfer, localization, and metallicity on hydrogen retention and transport capacity29Pressure-induced structural phase transition in BaHCl3Kinetic Control of Anion Stoichiometry in Hexagonal BaTiO34Trihalide Mixing by Size-Flexible H– Ions in Layered Ba2H3 (Cl, Br, I)11Ion migration in hydride materials17Mixed anion materials0Revealing Impacts of Anion Defect Species on Fluoride-Ion Conduction of Ruddlesden-Popper Oxyfluoride Ba2ScO3F10Impact of Na Concentration on the Phase Transition Behavior and H− Conductivities in the Ba–Li–Na–H–O Oxyhydride System14A focused review on structures and ionic conduction mechanisms in inorganic solid-state proton and hydride anion conductors59A new family of anti-perovskite oxyhydrides with tetrahedral GaO 4 polyanions1Mechanisms of point defect formation and ionic conduction in divalent cation-doped lanthanum oxybromide: first-principles and experimental study3Superionicity of Hδ− in LaH10 superhydride29Deforming lanthanum trihydride for superionic conduction63Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF2X (X=Br, I) and LaFI28Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF2X (X=Br, I) and LaFI22Structural Transformation in LnHS (Ln = La, Nd, Gd, and Er) with Coordination Change between an S-Centered Octahedron and a Trigonal Prism4Pressure-Induced Anion Order–Disorder Transition in Layered Perovskite Sr2LiHOCl28Quasielastic neutron scattering probing H− dynamics in the H− conductors LaH3−2xOx2A simple path to ambient temperature ionic H− superconductors1Fluorosulfide La 2+ x Sr 1– x F 4+ x S 2 with a Triple-Fluorite Layer Enabling Interstitial Fluoride-Ion Conduction20High-pressure phase behavior of LnHO (Ln = lanthanides): Entropy stabilization of the fluorite structure3High H– Conductivities along the ab-Planes of La2LiHO3 Epitaxial Thin Films8Electropositive Metal Doping into Lanthanum Hydride for H− Conducting Solid Electrolyte Use at Room Temperature22Mixed hydride-electronic conductivity in Rb2CaH4 and Cs2CaH417Fluorosulfide La 2.7 Ba 6.3 F 8.7 S 6 with a double-layer honeycomb structure enabling fluoride-ion conduction3Epitaxial Thin Film Growth of Perovskite Hydrides MLiH3 (M : Sr, Ba) for the Study of Intrinsic Hydride-Ion Conduction8The Non‐Centrosymmetric Borate Hydride Sr4Ba3(BO3)3.83H2.50Effect of impurities on hydrogen defect stability and migration barrier in yttrium dihydride crystal14Rational Pathways to Ordered Multianion Chalcogenides Using Retrosynthetic Crystal Chemistry16Defect Properties, Anion Ordering, and Photochromic Mechanism in Yttrium Oxyhydride7A trade-off between migration and association energies for hydride-ion conductivity in the SrLiH 3 –CaLiH 3 –NaLiH 2 system5Structural stability and polymorphic transitions in LnSI (Ln = lanthanides)2First-principles investigation of Rb2CaH4 and Cs-doped Rb2CaH4: Unveiling their potential for hydrogen storage through mechanical and optoelectronic properties14Hydride Ion Conductors with Polyanionic Complex Anions10Diffusion of H+/H− and Structural Design in Mixed-Anion Materials0Fast H− Conduction in Ba–Li-Based Oxyhydrides0Hydrogen-Driven Ferromagnetic Insulator in Cobalt Perovskite above Room Temperature6First-principles investigations into hydrogen storage potential of MgB2H8 and Ca-doped derivatives3Water Electrolysis Overview: A Progressive Origination of Renewable Hydrogen Energy0Hydrogen and Japan’s Energy Transition: A Blueprint for Carbon Neutrality15A room temperature rechargeable all-solid-state hydride ion battery24High-capacity, reversible hydrogen storage using H – -conducting solid electrolytes33Unveiling anionic migration mechanisms governed by mixed-anion chemistry in melilite oxyfluorides2Hydride ionic conductors: Bridging ionic transport mechanisms and design strategies for sustainable energy systems1Interfacial stability in a CeH 2 |3CeH 3 @BaH 2 |NaAlH 4 cell: kinetic and thermodynamic compatibility0Superprotonic Conduction in Donor Co‐Doped Perovskites1Superprotonic Conduction in Donor Co‐Doped Perovskites7A barium lanthanum oxynitride hydride for fast H− conduction1Hydrogen storage potential of cubic InXH3 (X = Be, Mg, Ca, Sr, Ba, Ra) hydride perovskites: a comprehensive first principles investigation1A rechargeable cerium-based all-solid-state hydride ion battery2Nuclear Quantum Effects Sustain Cooperative Hydride Ion Migration and Restore Arrhenius Behavior in Pnma LaH 3– x1Reversible Hydride Ion-Mediated Electrochemistry in Sodium Aluminum Hydride1Chemically Defined Ln 2 H 3– x N Nitride-Hydrides via High-Pressure Synthesis and Topochemical Hydrogen Intercalation0A gas-solid hydride ion battery and a hydrogen-electricity co-storage system3Anion Exchange Alters Photochromism in Bulk Yttrium Hydride Oxides2All‐Solid‐State Hydride Ion Batteries: Bridging Hydrogen Storage and Electrochemical Energy Storage0Intergrowth Fluorite Slabs Modulate Interstitial Fluorine to Enhance Fluoride‐Ion Conductivity0Intergrowth Fluorite Slabs Modulate Interstitial Fluorine to Enhance Fluoride‐Ion Conductivity0Hydride Materials for Advanced Electrochemical Energy Storage: Progress and Perspectives0First-principles comparative study of Cu, Fe, and Co substitution in Ba2MgWO6 double perovskite: Electronic structure and optoelectronic properties0Heterogeneous dynamics in yttrium dihydride with deep learning potential0

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  1. Recent Progress on Mixed-Anion Materials for Energy Applications

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  2. Expanding the hydride chemistry: antiperovskites A 3 MO 4 H (A = Rb, Cs; M = Mo, W) introducing the transition oxometalate hydrides

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  3. Stabilization of a high H − -conducting phase via K doping of Ba–Li oxyhydride

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  4. Room-Temperature Fast H– Conduction in Oxygen-Substituted Lanthanum Hydride

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  5. Fast Hydride-Ion Conduction in Perovskite Hydrides AELiH3

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  6. Synthesis, structure, and electrical conductivity of Sr2LiH2N nitride hydride

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  7. Sequential Pressure-Induced B1–B2 Transitions in the Anion-Ordered Oxyhydride Ba2YHO3

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  8. The impacts of charge transfer, localization, and metallicity on hydrogen retention and transport capacity

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  9. Pressure-induced structural phase transition in BaHCl

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  10. Kinetic Control of Anion Stoichiometry in Hexagonal BaTiO3

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  11. Trihalide Mixing by Size-Flexible H– Ions in Layered Ba2H3 (Cl, Br, I)

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  12. Ion migration in hydride materials

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  13. Mixed anion materials

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  14. Revealing Impacts of Anion Defect Species on Fluoride-Ion Conduction of Ruddlesden-Popper Oxyfluoride Ba2ScO3F

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  15. Impact of Na Concentration on the Phase Transition Behavior and H− Conductivities in the Ba–Li–Na–H–O Oxyhydride System

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  17. A new family of anti-perovskite oxyhydrides with tetrahedral GaO 4 polyanions

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  18. Mechanisms of point defect formation and ionic conduction in divalent cation-doped lanthanum oxybromide: first-principles and experimental study

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  19. Superionicity of Hδ− in LaH10 superhydride

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  20. Deforming lanthanum trihydride for superionic conduction

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  21. Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF2X (X=Br, I) and LaFI2

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  22. Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF2X (X=Br, I) and LaFI2

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  23. Structural Transformation in LnHS (Ln = La, Nd, Gd, and Er) with Coordination Change between an S-Centered Octahedron and a Trigonal Prism

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  28. High-pressure phase behavior of LnHO (Ln = lanthanides): Entropy stabilization of the fluorite structure

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  29. High H– Conductivities along the ab-Planes of La2LiHO3 Epitaxial Thin Films

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  30. Electropositive Metal Doping into Lanthanum Hydride for H− Conducting Solid Electrolyte Use at Room Temperature

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