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RESEARCH PAPER · Chemistry of Materials · 2019

Hydride Conductivity in an Anion-Ordered Fluorite Structure LnHO with an Enlarged Bottleneck

Hiroki Ubukata, Thibault Broux, Fumitaka Takeiri, Kazuki Shitara, Hiroki Yamashita, Akihide Kuwabara, Genki Kobayashi, Hiroshi Kageyama

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Hydride Conductivity in an Anion-Ordered Fluorite Structure LnHO with an Enlarged BottleneckOriginalSynthesis and H − conductivity of a new oxyhydride Ba 2 YHO 3 with anion-ordered rock-salt layers45Topochemical anion insertion into one-dimensional Bi channels in Bi2PdO47Photochromic properties of yttrium oxyhydride thin films: Surface versus bulk effect30Structure Model for Anion-Disordered Photochromic Gadolinium Oxyhydride Thin Films33Borate Hydrides as a New Material Class: Structure, Computational Studies, and Spectroscopic Investigations on Sr5(BO3)3H and Sr5(11BO3)3D19Vanadium Hydride as an Ammonia Synthesis Catalyst50Ionic conduction mechanism in Ca-doped lanthanum oxychloride16Ion diffusion mechanisms derived from atomic simulations in fast ion conductors0Ruthenium Catalysts Promoted by Lanthanide Oxyhydrides with High Hydride‐Ion Mobility for Low‐Temperature Ammonia Synthesis79Improving Hydride Conductivity in Layered Perovskites via Crystal Engineering17Formation of PbCl 2 -type AHF (A = Ca, Sr, Ba) with partial anion order at high pressure8Na3SO4H – ein erster Vertreter der Materialklasse der Sulfathydride1Na3SO4H—The First Representative of the Material Class of Sulfate Hydrides16Influence of Cation (RE = Sc, Y, Gd) and O/H Anion Ratio on the Photochromic Properties of REOxH3–2x Thin Films33HoHO: A Paramagnetic Air-Resistant Ionic Hydride with Ordered Anions21Sn-Based Perovskite with a Wide Visible-Light Absorption Band Assisted by Hydride Doping16Site Selectivity and H－ Conduction in Layered Perovskite Oxyhydrides0Anion ordering enables fast H − conduction at low temperatures68Substantial role of charge transfer on the diffusion mechanism of interstitial elements in α-titanium: A First-principles study16Structural properties and anion dynamics of yttrium dihydride and photochromic oxyhydride thin films examined by in situ μ+SR18Computational Chemistry-Guided Syntheses and Crystal Structures of the Heavier Lanthanide Hydride Oxides DyHO, ErHO, and LuHO12Formation of Mobile Hydridic Defects in Zirconium Nitride Films with n-Type Semiconductor Properties10Temperature Dependent Local Atomic Structure and Vibrational Dynamics of Barium Hydride and Calcium Hydride8Recent Progress on Mixed-Anion Materials for Energy Applications110From SmOF to SmH0.78OF0.22: H/F Substitution in Oxide Fluorides as a Synthesis Route to Heteroanionic Compounds3Stabilization of a high H − -conducting phase via K doping of Ba–Li oxyhydride13Hydride-ion-conducting K2NiF4-type Ba–Li oxyhydride solid electrolyte67Influence of Crystal Structure, Encapsulation, and Annealing on Photochromism in Nd Oxyhydride Thin Films17Energy, metastability, and optical properties of anion-disordered R O x H 3 − 2 x ( R = Y , La ) oxyhydrides: A computational study15Characteristic mechanism for fast H − conduction in LaH 2.5 O 0.2516Sequential Pressure-Induced B1–B2 Transitions in the Anion-Ordered Oxyhydride Ba2YHO32Trihalide Mixing by Size-Flexible H– Ions in Layered Ba2H3 (Cl, Br, I)11Barium Indate–Zirconate Perovskite Oxyhydride with Enhanced Hydride Ion/Electron Mixed Conductivity25Ion migration in hydride materials17Pressure-dependent photoluminescence of Eu-activated aluminate hydride Sr3−x AxAlO4H:Eu2+ (A = Ca, Ba; x = 0, 1): Application of advanced U-determination technique for luminescence wavelength prediction5Revealing 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 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 study3Locating anionic hydrogen in Ba3(Yb,Lu)2O5H2: A combined approach of X-ray diffraction, crystal chemistry, and DFT calculations2Structural Transformation in LnHS (Ln = La, Nd, Gd, and Er) with Coordination Change between an S-Centered Octahedron and a Trigonal Prism4Photochromic samarium oxyhydride thin films9Pressure-Induced Anion Order–Disorder Transition in Layered Perovskite Sr2LiHOCl28Quasielastic neutron scattering probing H− dynamics in the H− conductors LaH3−2xOx2Fluorosulfide 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 structure3Exploring Multi-Anion Chemistry in Yttrium Oxyhydrides: Solid-State NMR Studies and DFT Calculations21Strategy for building training set for neural-network potentials for ionic diffusion in solids: example for hydride-ion diffusion in LaHO2Novel synthesis of LaH2 and La2O3 through mechanochemistry and sintering1Optimization of force-field potential parameters using conditional variational autoencoder1High H– Conductivities along the ab-Planes of La2LiHO3 Epitaxial Thin Films8Electropositive Metal Doping into Lanthanum Hydride for H− Conducting Solid Electrolyte Use at Room Temperature22Recent progress of thermocatalytic ammonia synthesis via an associative mechanism15Functions and Applications of Mixed-anion Compounds0Functions and Applications of Mixed-anion Compounds1Theoretical Calculations of Mixed-anion Compounds0Photochromism in rare earth oxyhydrides for large-area transmittance control20Perspective on the photochromic and photoconductive properties of Rare-Earth Oxyhydride thin films20Effects of H vacancies on photochromic properties of oxygen-containing yttrium hydride6Selective Hydride Interstitials Induced in a High-Entropy Lanthanide Oxyhydride1Promoted Hydride Substitution in BaTiO3 Cubes4Ordre/désordre anionique dans les hydroxyfluorures à base de Mg, Ni, Cu & Zn : corrélation composition/structure & propriétés physico-chimiques0A trade-off between migration and association energies for hydride-ion conductivity in the SrLiH 3 –CaLiH 3 –NaLiH 2 system5Topochemical Transformation from Protonic to Hydride-ionic Phase in BaSn1–xInxO3–0.5x Perovskites13Vibrational properties of photochromic yttrium oxyhydride and oxydeuteride thin films9Hydride Ion Conductors with Polyanionic Complex Anions10Fast H− Conduction in Ba–Li-Based Oxyhydrides0Unveiling anionic migration mechanisms governed by mixed-anion chemistry in melilite oxyfluorides2Hydride ionic conductors: Bridging ionic transport mechanisms and design strategies for sustainable energy systems1Chemically Defined Ln 2 H 3– x N Nitride-Hydrides via High-Pressure Synthesis and Topochemical Hydrogen Intercalation0Anion Exchange Alters Photochromism in Bulk Yttrium Hydride Oxides2Hydride Materials for Advanced Electrochemical Energy Storage: Progress and Perspectives0Resolving Redox Anion Exchange and Phase Widths in Yttrium Hydrides by In Situ Neutron Diffraction0

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  1. Synthesis and H − conductivity of a new oxyhydride Ba 2 YHO 3 with anion-ordered rock-salt layers

    Chemical Communications · 2020-01-01

    Haq Nawaz, Fumitaka Takeiri, Akihide Kuwabara, Masao Yonemura, Genki Kobayashi

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  2. Topochemical anion insertion into one-dimensional Bi channels in Bi2PdO4

    Journal of Solid State Chemistry · 2020-03-02

    Fumitaka Takeiri, Takeshi Yajima, Saburo Hosokawa, Yoshitaka Matsushita, Hiroshi Kageyama

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  3. Photochromic properties of yttrium oxyhydride thin films: Surface versus bulk effect

    Materialia · 2020-04-28

    Dmitrii Moldarev, Max Wolff, Elbruz Murat Baba, Marcos V. Moro, Chang Chuan You, Daniel Primetzhofer, Smagul Zh. Karazhanov

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  4. Structure Model for Anion-Disordered Photochromic Gadolinium Oxyhydride Thin Films

    The Journal of Physical Chemistry C · 2020-05-26

    Giorgio Colombi, S. Cornelius, Alessandro Longo, Bernard Dam

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  5. Borate Hydrides as a New Material Class: Structure, Computational Studies, and Spectroscopic Investigations on Sr5(BO3)3H and Sr5(11BO3)3D

    Chemistry - A European Journal · 2020-06-15

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  6. Vanadium Hydride as an Ammonia Synthesis Catalyst

    ChemCatChem · 2020-10-11

    Yu Cao, Ayaka Saito, Yoji Kobayashi, Hiroki Ubukata, Ya Nan Tang, Hiroshi Kageyama

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  7. Ionic conduction mechanism in Ca-doped lanthanum oxychloride

    Dalton Transactions · 2020-11-25

    Kazuki Shitara, Akihide Kuwabara, Keisuke Hibino, Kotaro Fujii, Masatomo Yashima, James Hester, Masanori Umeda, Naoyoshi Nunotani, Nobuhito Imanaka

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  8. Ion diffusion mechanisms derived from atomic simulations in fast ion conductors

    Unknown journal · 2020-11-30

    Chenyi Li

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  9. Ruthenium Catalysts Promoted by Lanthanide Oxyhydrides with High Hydride‐Ion Mobility for Low‐Temperature Ammonia Synthesis

    Advanced Energy Materials · 2020-12-20

    Kayato Ooya, Jiang Li, Keiga Fukui, Soshi Iimura, Takuya Nakao, Kiya Ogasawara, Masato Sasase, Hitoshi Abe, Yasuhiro Niwa, Masaaki Kitano, Hideo Hosono

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  10. Improving Hydride Conductivity in Layered Perovskites via Crystal Engineering

    Chemistry of Materials · 2020-12-29

    Harry W. T. Morgan, Harry J. Stroud, Neil L. Allan

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  11. Formation of PbCl 2 -type AHF (A = Ca, Sr, Ba) with partial anion order at high pressure

    Dalton Transactions · 2021-01-01

    Yumi Tsuchiya, Zefeng Wei, Thibault Broux, Cédric Tassel, Hiroki Ubukata, Yuuki Kitagawa, Jumpei Ueda, Setsuhisa Tanabe, Hiroshi Kageyama

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  12. Na3SO4H – ein erster Vertreter der Materialklasse der Sulfathydride

    Angewandte Chemie · 2021-01-15

    Alexander G. Mutschke, Guy M. Bernard, Marko Bertmer, Antti J. Karttunen, C. Ritter, Vladimir K. Michaelis, Nathalie Kunkel

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  13. Na3SO4H—The First Representative of the Material Class of Sulfate Hydrides

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  14. Influence of Cation (RE = Sc, Y, Gd) and O/H Anion Ratio on the Photochromic Properties of REOxH3–2x Thin Films

    ACS Photonics · 2021-02-16

    Giorgio Colombi, Tom de Krom, Diana Chaykina, S. Cornelius, Stephan W. H. Eijt, Bernard Dam

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  15. HoHO: A Paramagnetic Air-Resistant Ionic Hydride with Ordered Anions

    Inorganic Chemistry · 2021-03-03

    Nicolas Zapp, Denis V. Sheptyakov, Alexandra Franz, Holger Kohlmann

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  16. Sn-Based Perovskite with a Wide Visible-Light Absorption Band Assisted by Hydride Doping

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  17. Site Selectivity and H－ Conduction in Layered Perovskite Oxyhydrides

    Nihon Kessho Gakkaishi · 2021-05-31

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  18. Anion ordering enables fast H − conduction at low temperatures

    Science Advances · 2021-06-02

    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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  19. Substantial role of charge transfer on the diffusion mechanism of interstitial elements in α-titanium: A First-principles study

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  20. Structural properties and anion dynamics of yttrium dihydride and photochromic oxyhydride thin films examined by in situ μ+SR

    Physical review. B./Physical review. B · 2021-06-25

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  21. Computational Chemistry-Guided Syntheses and Crystal Structures of the Heavier Lanthanide Hydride Oxides DyHO, ErHO, and LuHO

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  22. Formation of Mobile Hydridic Defects in Zirconium Nitride Films with n-Type Semiconductor Properties

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  23. Temperature Dependent Local Atomic Structure and Vibrational Dynamics of Barium Hydride and Calcium Hydride

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

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  25. From SmOF to SmH0.78OF0.22: H/F Substitution in Oxide Fluorides as a Synthesis Route to Heteroanionic Compounds

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

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  27. Hydride-ion-conducting K2NiF4-type Ba–Li oxyhydride solid electrolyte

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  28. Influence of Crystal Structure, Encapsulation, and Annealing on Photochromism in Nd Oxyhydride Thin Films

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  29. Energy, metastability, and optical properties of anion-disordered R O x H 3 − 2 x ( R = Y , La ) oxyhydrides: A computational study

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  30. Characteristic mechanism for fast H − conduction in LaH 2.5 O 0.25

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

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

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  33. Barium Indate–Zirconate Perovskite Oxyhydride with Enhanced Hydride Ion/Electron Mixed Conductivity

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  34. Ion migration in hydride materials

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  35. Pressure-dependent photoluminescence of Eu-activated aluminate hydride Sr3−x AxAlO4H:Eu2+ (A = Ca, Ba; x = 0, 1): Application of advanced U-determination technique for luminescence wavelength prediction

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

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

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

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  40. Locating anionic hydrogen in Ba3(Yb,Lu)2O5H2: A combined approach of X-ray diffraction, crystal chemistry, and DFT calculations

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  41. 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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  42. Photochromic samarium oxyhydride thin films

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  43. Pressure-Induced Anion Order–Disorder Transition in Layered Perovskite Sr2LiHOCl2

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  44. Quasielastic neutron scattering probing H− dynamics in the H− conductors LaH3−2xOx

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  45. Fluorosulfide La 2+ x Sr 1– x F 4+ x S 2 with a Triple-Fluorite Layer Enabling Interstitial Fluoride-Ion Conduction

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

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  47. Exploring Multi-Anion Chemistry in Yttrium Oxyhydrides: Solid-State NMR Studies and DFT Calculations

    The Journal of Physical Chemistry C · 2023-07-17

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  48. Strategy for building training set for neural-network potentials for ionic diffusion in solids: example for hydride-ion diffusion in LaHO

    Science and Technology of Advanced Materials Methods · 2023-07-28

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  49. Novel synthesis of LaH2 and La2O3 through mechanochemistry and sintering

    South African Journal of Chemical Engineering · 2023-08-10

    Satrio Herbirowo, Andika Widya Pramono, Hendrik Hendrik, Heri Nugraha, Vinda Puspasari, Agung Imaduddin, Martin Choirul Fatah, Eko Sulistiyo, Akhmad Herman Yuwono

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  50. Optimization of force-field potential parameters using conditional variational autoencoder

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    Koki Matsunoshita, Yudai Yamaguchi, Masato Hamaie, Motoki Horibe, Naoto Tanibata, Hayami Takeda, Masanobu Nakayama, Masayuki Karasuyama, Ryo Kobayashi

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