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RESEARCH PAPER · Journal of the American Chemical Society · 2021

Alkali-Rich Antiperovskite M3FCh (M = Li, Na; Ch = S, Se, Te): The Role of Anions in Phase Stability and Ionic Transport

Susumu Fujii, Shenghan Gao, Cédric Tassel, Tong Zhu, Thibault Broux, Koji Okada, Yuto Miyahara, Akihide Kuwabara, Hiroshi Kageyama

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Alkali-Rich Antiperovskite M3FCh (M = Li, Na; Ch = S, Se, Te): The Role of Anions in Phase Stability and Ionic TransportOriginalAliovalent doping response and impact on ionic conductivity in the antiperovskite solid electrolyte Li3OCl12Expanding the hydride chemistry: antiperovskites A 3 MO 4 H (A = Rb, Cs; M = Mo, W) introducing the transition oxometalate hydrides9Machine learning reveals factors that control ion mobility in anti-perovskite solid electrolytes32Exploring the Synthesis of Alkali Metal Anti-perovskites32Na3H(ZnH4) Antiperovskite: A Large Octahedral Distortion with an Off-Centering Hydride Anion Coupled to Molecular Hydride16Soft-phonon anharmonicity, floppy modes, and Na diffusion in Na 3 F Y ( Y = S , Se , Te ) : Ab initio and machine-learned molecular dynamics simulations41Mixed anion materials0Theoretical design of Na-rich anti-perovskite as solid electrolyte: The effect of cluster anion in stability and ionic conductivity18Phase Stability, Strong Four-Phonon Scattering, and Low Lattice Thermal Conductivity in Superatom-Based Superionic Conductor Na3OBH418Li-Ion Diffusion Correlations in LiAlGeO4: Quasielastic Neutron Scattering and Ab Initio Simulation6Soft anharmonic coupled vibrations of Li and SiO 4 enable Li-ion diffusion in amorphous Li 2 Si 2 O 58Na 2 Ba[Na 2 Sn 2 S 7 ]: Structural Tolerance Factor‐Guided NLO Performance Improvement50Na2Ba[Na2Sn2S7]: Structural Tolerance Factor‐Guided NLO Performance Improvement0Investigation of the sodium-ion transport mechanism and elastic properties of double anti-perovskite Na 3 S 0.5 O 0.5 I8Potassium-rich antiperovskites K 3 HTe and K 3 FTe and their structural relation to lithium and sodium counterparts11Topology driven and soft phonon mode enabled Na-ion diffusion in quaternary chalcogenides, Na 3 ZnGaX 4 (X = S, and Se)9Phonon hardening and the effect of phonon transport in cubic antiperovskites A3FB (A = Li, Na; B = Se, Te) induced by quartic anharmonicity9Structural-Stability Study of Antiperovskite Na 3 OCl for Na -Rich Solid Electrolyte10Accelerated Workflow for Antiperovskite‐based Solid State Electrolytes14Fluorosulfide La 2+ x Sr 1– x F 4+ x S 2 with a Triple-Fluorite Layer Enabling Interstitial Fluoride-Ion Conduction20Theoretical investigation of Li-rich anti-perovskite with cluster anion for solid electrolytes4Mining ionic conductivity descriptors of antiperovskite electrolytes for all-solid-state batteries via machine learning27Mechanochemical Synthesis of Perovskite Oxyhydrides: Insights from Shear Modulus15High-pressure X-ray study of NbON oxynitride: direct transition from baddeleyite to cotunnite structure0DFT insight on stability, optoelectronic, and thermoelectric features of Na 3 XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications18Pressure-dependent optoelectronic properties of antiperovskite derivatives X 3 AsCl 3 (X = Mg, Ca, Sr, Ba): a first-principles study8Predictions of anti-perovskite Li3BrSO4 electrolyte: A first principles study of electronic, thermal, and mechanical properties, as well as Li-ion conductivity4Antiperovskite materials: advances in synthesis, unique properties, and emerging applications in energy and electronics5Ductile Inorganic Solid Electrolytes for All-Solid-State Lithium Batteries164Research Progress and Prospect of Perovskite and Anti‐Perovskite Solid Electrolytes for Sodium Solid‐State Batteries15Lattice Dynamics and Ionic Transport in Antiperovskites M 3 XCh (M = Li, Na; X = H, F; Ch = S, Se, Te): A First-Principles Study Incorporating Anharmonicity and Vacancy Effects3Toward Lightweight Solid‐State Hydrogen Storage: Computational Investigation of Potassium Antiperovskites12Machine learning-assisted investigation of strain effects on clustered anti-perovskite solid-state electrolytes: A case of study about Li₃OBH₄ using DFT calculations1Optoelectronic properties and stability of hydride antiperovskites X₃HS (X = Li, Na, K, Rb): First-principles insights for solid-state battery applications4Electronic, structural, optical and thermoelectric properties of potassium chalcohalide antiperovskites from first-principles calculations and machine learning0Low-dimensional ruddlesden-popper anti-perovskites: a promising platform for flexible and high-performance solid-state batteries0Ab initio study of the K3FTe anti-perovskite using machine learning2Enhancing lithium-ion transport via chlorine doping, point defects, and cluster rotation for hydride anti-perovskite electrolytes Li3XAlH4 (X = O, S) through first-principles calculations0Physicochemical origins of interfacial ion transport in antiperovskite solid electrolytes0A DFT Investigation of Li 3 FSe Anti‐Perovskites: Structural, Electronic, Optical, and Elastic Properties for Electrolyte in Lithium‐Ion Batteries Applications0

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  1. Aliovalent doping response and impact on ionic conductivity in the antiperovskite solid electrolyte Li3OCl

    ChemRxiv · 2021-08-13

    Alexander G. Squires, Jacob M. Dean, Benjamin J. Morgan

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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

    Chemical Science · 2022-01-01

    Alexander G. Mutschke, Annika Schulz, Marko Bertmer, C. Ritter, Antti J. Karttunen, Gregor Kieslich, Nathalie Kunkel

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  3. Machine learning reveals factors that control ion mobility in anti-perovskite solid electrolytes

    Journal of Materials Chemistry A · 2022-01-01

    Kwangnam Kim, Donald J. Siegel

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  4. Exploring the Synthesis of Alkali Metal Anti-perovskites

    Chemistry of Materials · 2022-01-27

    Kwangnam Kim, Yiliang Li, Ping‐Chun Tsai, Fei Wang, Seoung‐Bum Son, Yet‐Ming Chiang, Donald J. Siegel

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  5. Na3H(ZnH4) Antiperovskite: A Large Octahedral Distortion with an Off-Centering Hydride Anion Coupled to Molecular Hydride

    Chemistry of Materials · 2022-07-25

    Shenghan Gao, Cédric Tassel, Susumu Fujii, Hiroki Ubukata, Tong Zhu, Datong Zhang, Thibault Broux, Takashi Kei SAITO, Chengchao Zhong, Emre Yörük, Kentaro Yamamoto, Akihide Kuwabara, Yoshiharu Uchimoto, Hiroshi Kageyama

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  6. Soft-phonon anharmonicity, floppy modes, and Na diffusion in Na 3 F Y ( Y = S , Se , Te ) : Ab initio and machine-learned molecular dynamics simulations

    Physical review. B./Physical review. B · 2022-07-25

    Mayanak K. Gupta, Sajan Kumar, R. Mittal, Samrath Lal Chaplot

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  7. Mixed anion materials

    Elsevier eBooks · 2022-08-24

    Tong Zhu, Daichi Kato, Shenghan Gao, Hiroshi Kageyama

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  8. Theoretical design of Na-rich anti-perovskite as solid electrolyte: The effect of cluster anion in stability and ionic conductivity

    Journal of Solid State Chemistry · 2022-10-10

    Zheng Xu, Ying Liu, Xiao Hui Sun, Xinyu Xie, Xiaoning Guan, Changcheng Chen, Pengfei Lu, Xiao‐Guang Ma

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  9. Phase Stability, Strong Four-Phonon Scattering, and Low Lattice Thermal Conductivity in Superatom-Based Superionic Conductor Na3OBH4

    ACS Applied Materials & Interfaces · 2022-10-14

    Peng‐Hu Du, Cunzhi Zhang, Jie Sun, Tingwei Li, Qiang Sun

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  10. Li-Ion Diffusion Correlations in LiAlGeO4: Quasielastic Neutron Scattering and Ab Initio Simulation

    ACS Applied Energy Materials · 2022-10-21

    Sajan Kumar, Mayanak K. Gupta, R. Mittal, Niina Jalarvo, Sanghamitra Mukhopadhyay, Rakesh Shukla, Srungarpu Nagabhusan Achary, Alexander I. Kolesnikov, A. K. Tyagi, Samrath Lal Chaplot

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  11. Soft anharmonic coupled vibrations of Li and SiO 4 enable Li-ion diffusion in amorphous Li 2 Si 2 O 5

    Journal of Materials Chemistry A · 2022-12-13

    Sajan Kumar, Mayanak K. Gupta, Prabhatasree Goel, R. Mittal, Sanghamitra Mukhopadhyay, Manh Duc Le, Rakesh Shukla, Srungarpu Nagabhusan Achary, A. K. Tyagi, Samrath Lal Chaplot

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  12. Na 2 Ba[Na 2 Sn 2 S 7 ]: Structural Tolerance Factor‐Guided NLO Performance Improvement

    Angewandte Chemie International Edition · 2022-12-21

    Rui‐An Li, Qianqian Liu, Xin Liu, Youquan Liu, Xingxing Jiang, Zheshuai Lin, Fei Jia, Lin Xiong, Ling Chen, Li‐Ming Wu

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  13. Na2Ba[Na2Sn2S7]: Structural Tolerance Factor‐Guided NLO Performance Improvement

    Angewandte Chemie · 2022-12-21

    Rui‐An Li, Qianqian Liu, Xin Liu, Youquan Liu, Xingxing Jiang, Zheshuai Lin, Fei Jia, Lin Xiong, Ling Chen, Li‐Ming Wu

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  14. Investigation of the sodium-ion transport mechanism and elastic properties of double anti-perovskite Na 3 S 0.5 O 0.5 I

    Physical Chemistry Chemical Physics · 2023-01-01

    Sen Lian, Congcong Li, Kang Chen, Junfeng Ren, Meina Chen

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  15. Potassium-rich antiperovskites K 3 HTe and K 3 FTe and their structural relation to lithium and sodium counterparts

    Dalton Transactions · 2023-01-01

    Koji Okada, Susumu Fujii, Cédric Tassel, Shenghan Gao, Hiroki Ubukata, Wenli Pan, Kentaro Yamamoto, Yoshiharu Uchimoto, Akihide Kuwabara, Hiroshi Kageyama

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  16. Topology driven and soft phonon mode enabled Na-ion diffusion in quaternary chalcogenides, Na 3 ZnGaX 4 (X = S, and Se)

    Journal of Materials Chemistry A · 2023-01-01

    Sajan Kumar, Mayanak K. Gupta, R. Mittal, Santhoshkumar Sundaramoorthy, Amitava Choudhury, Naresh C. Osti, Alexander I. Kolesnikov, M. B. Stone, Yongqiang Q. Cheng, Samrath Lal Chaplot

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  17. Phonon hardening and the effect of phonon transport in cubic antiperovskites A3FB (A = Li, Na; B = Se, Te) induced by quartic anharmonicity

    Materials Today Communications · 2023-02-09

    Yanan Xiao, Yinchang Zhao, Jun Ni, Sheng Meng, Zhenhong Dai

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  18. Structural-Stability Study of Antiperovskite Na 3 OCl for Na -Rich Solid Electrolyte

    Physical Review Applied · 2023-03-01

    Tan-Lien Pham, Woon Ih Choi, Aamir Shafique, Hye Jung Kim, Mun‐Bo Shim, Kyoungmin Min, Won‐Joon Son, Inkook Jang, Dae Sin Kim, Mauro Boero, Carlo Massobrio, Guido Ori, Hyo Sug Lee, Young‐Han Shin

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  19. Accelerated Workflow for Antiperovskite‐based Solid State Electrolytes

    Batteries & Supercaps · 2023-03-30

    Benjamin Heckscher Sjølin, Peter Bjørn Jørgensen, Andrea Fedrigucci, Tejs Vegge, Arghya Bhowmik, Ivano E. Castelli

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

    Chemistry of Materials · 2023-06-01

    Shintaro Tachibana, Chengchao Zhong, Kazuto Ide, Hisatsugu Yamasaki, Takeshi Tojigamori, Hidenori Miki, Takashi Kei SAITO, Takashi Kamiyama, Keiji Shimoda, Yuki Orikasa

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  21. Theoretical investigation of Li-rich anti-perovskite with cluster anion for solid electrolytes

    Solid State Ionics · 2023-11-02

    Mingcui Sun, Chuqiao Sun, Yue Wang, Zheng Xu, Lixun Feng, Haozeng Zhao, Ying Liu, Xiaoning Guan, Changcheng Chen, Pengfei Lu, Xiao‐Guang Ma

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  22. Mining ionic conductivity descriptors of antiperovskite electrolytes for all-solid-state batteries via machine learning

    Journal of Energy Storage · 2023-11-17

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  23. Mechanochemical Synthesis of Perovskite Oxyhydrides: Insights from Shear Modulus

    Journal of the American Chemical Society · 2024-04-17

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  24. High-pressure X-ray study of NbON oxynitride: direct transition from baddeleyite to cotunnite structure

    Chemistry Letters · 2024-06-01

    Shumma Kozaki, Yao Yuan, Hiroki Ubukata, Zefeng Wei, Tatsuya Tsumori, Shuto Asano, Ken Niwa, Masashi Hasegawa, Hiroshi Kageyama

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  25. DFT insight on stability, optoelectronic, and thermoelectric features of Na 3 XO (X = Cu, Ag) anti‐perovskites: Promising materials for sustainable energy applications

    International Journal of Quantum Chemistry · 2024-06-23

    Murefah mana Al‐Anazy, Ahmad Ayyaz, Ghulam Murtaza, Abdulaziz A. Alshihri, Ahmad Usman

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  26. Pressure-dependent optoelectronic properties of antiperovskite derivatives X 3 AsCl 3 (X = Mg, Ca, Sr, Ba): a first-principles study

    Physical Chemistry Chemical Physics · 2025-01-01

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  27. Predictions of anti-perovskite Li3BrSO4 electrolyte: A first principles study of electronic, thermal, and mechanical properties, as well as Li-ion conductivity

    Journal of Energy Storage · 2025-01-15

    Guodong Cui, Zhang Lin, Yi Dong

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  28. Antiperovskite materials: advances in synthesis, unique properties, and emerging applications in energy and electronics

    Critical reviews in solid state and materials sciences/CRC critical reviews in solid state and materials sciences · 2025-02-03

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  29. Ductile Inorganic Solid Electrolytes for All-Solid-State Lithium Batteries

    Chemical Reviews · 2025-02-11

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  30. Research Progress and Prospect of Perovskite and Anti‐Perovskite Solid Electrolytes for Sodium Solid‐State Batteries

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  31. Lattice Dynamics and Ionic Transport in Antiperovskites M 3 XCh (M = Li, Na; X = H, F; Ch = S, Se, Te): A First-Principles Study Incorporating Anharmonicity and Vacancy Effects

    The Journal of Physical Chemistry C · 2025-05-09

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  32. Toward Lightweight Solid‐State Hydrogen Storage: Computational Investigation of Potassium Antiperovskites

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  33. Machine learning-assisted investigation of strain effects on clustered anti-perovskite solid-state electrolytes: A case of study about Li₃OBH₄ using DFT calculations

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  34. Optoelectronic properties and stability of hydride antiperovskites X₃HS (X = Li, Na, K, Rb): First-principles insights for solid-state battery applications

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  35. Electronic, structural, optical and thermoelectric properties of potassium chalcohalide antiperovskites from first-principles calculations and machine learning

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  36. Low-dimensional ruddlesden-popper anti-perovskites: a promising platform for flexible and high-performance solid-state batteries

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  37. Ab initio study of the K3FTe anti-perovskite using machine learning

    Computational Condensed Matter · 2026-03-17

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  38. Enhancing lithium-ion transport via chlorine doping, point defects, and cluster rotation for hydride anti-perovskite electrolytes Li3XAlH4 (X = O, S) through first-principles calculations

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  39. Physicochemical origins of interfacial ion transport in antiperovskite solid electrolytes

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  40. A DFT Investigation of Li 3 FSe Anti‐Perovskites: Structural, Electronic, Optical, and Elastic Properties for Electrolyte in Lithium‐Ion Batteries Applications

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