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Computational Design of Antiperovskite Solid Electrolytes

JOURNAL OF PHYSICAL CHEMISTRY C (2023)

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Article Chemistry, Physical

Double Paddle-Wheel Enhanced Sodium Ion Conduction in an Antiperovskite Solid Electrolyte

Ping-Chun Tsai et al.

Summary: Through combined experiments and modeling, the first instance of a double paddle-wheel mechanism, leading to fast sodium ion conduction in the antiperovskite Na3-xO1-x(NH2)(x)(BH4), is shown. As the concentration of amide (NH2-) cluster anions is increased, large positive deviations in ionic conductivity above that predicted from a vacancy diffusion model are observed. Using various characterization techniques, the cluster anion rotational dynamics are found to influence cation mobility, resulting in significantly higher sodium ion conductivity at x = 1 compared to the vacancy mechanism alone.

ADVANCED ENERGY MATERIALS (2023)

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Article Chemistry, Multidisciplinary

Boosting the Na-Ion Conductivity in the Cluster-Ion Based Anti-Perovskite Na2BH4NH2

Ruohan Jiang et al.

Summary: This study explores a vacancy-defect-rich anti-perovskite solid-state electrolyte material, Na2BH4NH2, to improve the ionic conductivity and overcome the low ionic conductivity issue of borohydride-based electrolytes. The results show that Na2BH4NH2 exhibits high ionic conductivity and good compatibility with electrode materials, suggesting it as a viable strategy to develop solid electrolytes with superior properties.

ADVANCED FUNCTIONAL MATERIALS (2023)

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Article Chemistry, Physical

Investigation of the effect of F-doping on the solid-electrolyte property of Li3InCl6

Yongseon Kim et al.

Summary: The effect of F-doping in Li3InCl6 was explored using first-principle methods. The simulation results indicated that F ion decreases the energy barrier for Li-ion migration, improving Li-ion diffusivity by promoting Li vacancies and the vacancy diffusion mechanism. However, F ion also restricts the long-term travel range of Li ions near it. Therefore, the F concentration should be precisely controlled for the optimum Li-ion conductivity. Thermodynamic study showed that F-doping is energetically unfavorable, but a kinetic possibility exists. The driving force for the segregation of F via the formation of a LiF phase is the origin of the stable solid-electrolyte interphase layer formation in F-doped Li3InCl6 for all-solid-state Li batteries.

JOURNAL OF POWER SOURCES (2023)

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Article Electrochemistry

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Benjamin H. H. Sjolin et al.

Summary: We developed a multi-target multi-fidelity workflow to search for stable high-performance solid state electrolytes for all-solid state batteries. The workflow utilizes thermodynamic and kinetic properties calculations, including phase and electrochemical stability, semiconducting behavior, and ionic diffusivity. By using a surrogate model to predict the transition state structure, the calculation of kinetic properties is greatly accelerated without significant loss of accuracy.

BATTERIES & SUPERCAPS (2023)

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Article Chemistry, Physical

Design Principles for Grain Boundaries in Solid-State Lithium-Ion Conductors

James A. Quirk et al.

Summary: This study investigates the grain boundary properties of four important solid electrolytes using first-principles calculations and proposes design principles for grain boundaries in solid-state electrolytes for solid-state batteries. The results demonstrate the significant impacts of grain boundaries on electronic structure, ion conductivity, and correlated ion dynamics, which can affect lithium dendrite propagation and overall battery performance.

ADVANCED ENERGY MATERIALS (2023)

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Article Chemistry, Physical

Defect chemistry and ion transport in low-dimensional-networked Li-rich anti-perovskites as solid electrolytes for solid-state batteries

Ana Carolina Coutinho Dutra et al.

Summary: Solid-state batteries are gaining attention for their potential advantages in terms of energy density and safety. The discovery and understanding of novel solid electrolyte materials are crucial for the progress of this technology. This study uses atomistic simulations to explore the energetics of defect formation, stability, Li-ion transport, and fluorine doping in a range of Li-rich anti-perovskites. The results show that decreasing dimensionality enhances Li-ion diffusion and decreases activation energy. This research reveals the relationships between defects, Li-ion dynamics, and dimensionality in anti-perovskite solid electrolytes, which has implications for optimizing solid-state batteries.

ENERGY ADVANCES (2023)

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Article Materials Science, Multidisciplinary

The role of grain boundaries in solid-state Li-metal batteries

Emily Milan et al.

Summary: This article explores the role of grain boundaries in solid-state electrolytes and examines current theories related to it. It also suggests future research directions to enhance our understanding of the role of grain boundaries and reduce their detrimental effects in solid-state electrolytes.

MATERIALS FUTURES (2023)

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Article Electrochemistry

Accelerated Workflow for Antiperovskite-based Solid State Electrolytes

Benjamin H. Sjolin et al.

Summary: We developed a multi-target multi-fidelity workflow to search for high-performance solid state electrolytes for all-solid state batteries. The method accurately identifies the best candidate materials that agree with experimental results and is applicable to other battery chemistries.

BATTERIES & SUPERCAPS (2023)

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Article Chemistry, Physical

Exploring the Synthesis of Alkali Metal Anti-perovskites

Kwangnam Kim et al.

Summary: The development of solid-state batteries has been hindered by limited understanding of ion mobility control in solid electrolytes (SEs). However, the present study combines theory and experiments to explore the synthesizability of marginally stable anti-perovskite (AP) SEs, which are predicted to exhibit high ionic mobility for Li+, Na+, and K+. The study finds a linear correlation between lattice distortion and stabilization temperature, indicating that APs with the highest ionic mobility require the highest synthesis temperature. The experimental results align well with the computational predictions, suggesting that a compound's zero K decomposition energy is an efficient descriptor for synthesizing new SEs.

CHEMISTRY OF MATERIALS (2022)

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Review Chemistry, Physical

Implications of the BATTERY 2030+AI-Assisted Toolkit on Future Low-TRL Battery Discoveries and Chemistries

Arghya Bhowmik et al.

Summary: BATTERY 2030+ aims to develop a chemistry neutral platform for accelerating the development of new sustainable high-performance batteries. The AI-assisted toolkits and methodologies developed within the project can be applied to address scientific and technological challenges facing emerging low-TRL battery chemistries and concepts. This includes areas such as predictive simulations, dynamic processes at battery interfaces, and AI-assisted materials characterization.

ADVANCED ENERGY MATERIALS (2022)

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Article Chemistry, Physical

Atomic-scale investigation of cation doping and defect clustering in the anti-perovskite Na3OCl sodium-ion conductor

Benedek A. Goldmann et al.

Summary: Solid-state batteries have potential advantages over liquid-based ones, with anti-perovskite materials showing promise for improved Na-ion conductivity. Doping with divalent and trivalent cations can enhance Na-ion vacancy concentration, but also hinder Na-ion conductivity due to local defect clustering and binding energies. Results suggest a framework for future work to enhance the solid electrolyte properties of anti-perovskites.

JOURNAL OF MATERIALS CHEMISTRY A (2022)

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Article Chemistry, Physical

Perovskite synthesizability using graph neural networks

Geun Ho Gu et al.

Summary: Perovskite is an important material in geophysics and technology, but the number of synthetic perovskites is small. To speed up the discovery of perovskites, we propose a graph neural network model to assess their synthesizability. Our model outperforms empirical rule-based methods and has been validated through literature synthesis results.

NPJ COMPUTATIONAL MATERIALS (2022)

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Article Chemistry, Inorganic & Nuclear

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

Zheng Xu et al.

Summary: This study investigates the properties and ion migration mechanism of sodium-rich anti-perovskite Na(3)SA materials using first-principles calculations. The results show that substituting cluster ions at the anion position can improve the band gap and sodium ion conductivity. The research provides a reference for the design of solid-state electrolyte materials and the mechanism of sodium ion transport.

JOURNAL OF SOLID STATE CHEMISTRY (2022)

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Article Chemistry, Physical

Defect-driven anomalous transport in fast-ion conducting solid electrolytes

Andrey D. Poletayev et al.

Summary: This study focuses on the diffusion behavior of solid-state ionic conduction in fast-ion conductors, revealing how defect distribution during processing affects ion transport performance. Ultimately, it establishes a connection between atomic-level defect chemistry and macroscopic performance.

NATURE MATERIALS (2022)

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Article Chemistry, Physical

Disentangling Cation and Anion Dynamics in Li3PS4 Solid Electrolytes

Frazer N. Forrester et al.

Summary: This study provides a comprehensive understanding of the atomic-scale features governing the roles of and the relationships between cation and anion dynamics in different temperature-dependent polymorphs of Li3PS4, a highly promising solid electrolyte material for solid-state batteries. The study reveals the pivotal role of Li-Li interaction in determining Li-ion diffusion in gamma- and beta-Li3PS4, and the significant contribution of Li-Li correlation and anion dynamics in dominating Li-ion transport in alpha-Li3PS4.

CHEMISTRY OF MATERIALS (2022)

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Article Chemistry, Physical

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

Kwangnam Kim et al.

Summary: Machine learning is used to identify the features that influence ion mobility in solid-state electrolytes and quantify their relative importance. The analysis shows that lattice properties have the greatest influence on cation mobility, and identifies other important features. This research aids in the design of optimal solid electrolytes by simplifying the design space to the most important properties.

JOURNAL OF MATERIALS CHEMISTRY A (2022)

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Article Chemistry, Physical

Li-ion conductivity in Li2OHCl1-xBrx solid electrolytes: grains, grain boundaries and interfaces

Hyeon Jeong Lee et al.

Summary: In this study, we investigate the influence of grain, grain boundary, and interfacial resistance on the Li-ion conductivity in Li2OHCl1-xBrx antiperovskite solid electrolytes. By using various techniques such as thermal expansion coefficient, atomistic calculations, electrochemical impedance spectroscopy, and X-ray photoelectron spectroscopy, we reveal the effects of structural defects and composition on the conductivity, providing insights for improving Li-ion conductivity in lithium hydroxide halide antiperovskites.

JOURNAL OF MATERIALS CHEMISTRY A (2022)

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Article Multidisciplinary Sciences

Hydride-based antiperovskites with soft anionic sublattices as fast alkali ionic conductors

Shenghan Gao et al.

Summary: Most solid-state materials are made up of p-block anions, but the introduction of hydride anions (1s(2)) in oxides has led to the discovery of interesting properties. By combining hydride anions with chalcogenide anions, a family of antiperovskites has been created with soft anionic sublattices. The M(3)HCh antiperovskites (M=Li, Na) exhibit ideal cubic structures, showing low migration barriers for Li+/Na+ transport and high ionic conductivity.

NATURE COMMUNICATIONS (2021)

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Article Chemistry, Physical

Multivalent Ion Transport in Anti-Perovskite Solid Electrolytes

Kwangnam Kim et al.

Summary: This study explores potential multivalent ion solid electrolytes (SEs) based on the antiperovskite structure, considering ten SE compositions and using first-principles calculations to predict properties relevant for SE performance. Among the compounds investigated, Mg3NAs, Ca3NAs, and Ca3PSb are deemed the most promising SEs, stable against Mg or Ca anodes with low migration barriers for vacancies and interstitials, implying high conductivity may be achieved through controlled defect concentration.

CHEMISTRY OF MATERIALS (2021)

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Article Chemistry, Physical

Opportunities and Challenges of Lithium Ion Batteries in Automotive Applications

Alvaro Masias et al.

Summary: Lithium ion batteries (LIBs) have evolved from consumer electronics to powering the automotive sector, meeting the unique requirements of vehicle applications. Automotive-driven battery targets are determined by international research groups and existing electric vehicle performance. Challenges and opportunities in transitioning LIBs from CE to automotive sector are assessed in terms of energy, life, cost, safety, and fast charge capability.

ACS ENERGY LETTERS (2021)

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Article Electrochemistry

On-the-fly assessment of diffusion barriers of disordered transition metal oxyfluorides using local descriptors

Jin Hyun Chang et al.

Summary: Disorder is increasingly important in the design and development of high-performance battery materials and other clean energy materials, requiring consideration of local atomic structures for accurate estimation of power densities.

ELECTROCHIMICA ACTA (2021)

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Article Chemistry, Physical

Atomistic Insights into the Effects of Doping and Vacancy Clustering on Li-Ion Conduction in the Li3OCl Antiperovskite Solid Electrolyte

Matt J. Clarke et al.

Summary: The study found that the F-doped system has low conductivity and high activation barriers, while Mg doping has a more favorable impact on lithium ions, leading to higher lithium-ion conductivity and lower migration energy. This suggests a viable doping strategy to enhance the electrochemical performance of antiperovskite solid electrolytes.

ACS APPLIED ENERGY MATERIALS (2021)

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Article Chemistry, Physical

First-Principles DFT Study on Inverse Ruddlesden-Popper Tetragonal Compounds as Solid Electrolytes for All-Solid-State Li+-Ion Batteries

Randy Jalem et al.

Summary: The study explored over 500 Li-rich inverse perovskite compounds using density functional theory calculations to identify potential solid electrolyte candidates for all-solid-state batteries. It revealed thermodynamically stable compounds and useful descriptors for solid electrolyte design, as well as determined characteristics of Li-ion transport mechanism in these materials. Additionally, the study identified key parameters such as bulk L+-ion activation energies for representative compounds, and highlighted the importance of grain boundaries in overall ionic conductivity.

CHEMISTRY OF MATERIALS (2021)

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Article Chemistry, Physical

Antiperovskite K3OI for K-Ion Solid State Electrolyte

Jingfeng Zheng et al.

Summary: K-ion solid-state electrolyte K3OI shows high ionic conductivity, with a solid-solid phase transition at 240 degrees Celsius leading to a 2 order of magnitude increase in ionic conductivity. Anion disorder in the I-O sublattice is found to be a potential mechanism for the observed phase transition. Ba-doped K3OI sample exhibits low activation energy and stability at high temperature after the phase transition.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2021)

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Review Green & Sustainable Science & Technology

An advance review of solid-state battery: Challenges, progress and prospects

Cong Li et al.

Summary: This review highlights the importance of solid electrolytes in lithium-ion batteries, discusses the challenges in optimizing the performance of solid electrolytes, and provides an outlook on future research directions.

SUSTAINABLE MATERIALS AND TECHNOLOGIES (2021)

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Article Chemistry, Multidisciplinary

Theoretical insights into the diffusion mechanism of alkali ions in Ruddlesden-Popper antiperovskites

Shuai Zhao et al.

Summary: By using first-principles calculations, the migration mechanism of alkali ions in RP antiperovskites was investigated, showing that alkali interstitials have lower migration barriers than vacancies and play a crucial role in improving the ionic conductivity.

NEW JOURNAL OF CHEMISTRY (2021)

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Article Chemistry, Physical

Elucidating the nature of grain boundary resistance in lithium lanthanum titanate

Adam R. Symington et al.

Summary: This study quantifies the impact of grain boundaries on Li-ion transport in LLTO solid electrolyte materials through molecular dynamics simulations, revealing that grain boundaries significantly reduce the conductivity of Li-ions. These findings provide important insights into the influence of grain boundary structures on Li-ion transport in solid electrolytes.

JOURNAL OF MATERIALS CHEMISTRY A (2021)

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Article Chemistry, Physical

Sluggish anion transport provides good kinetic stability to the anhydrous anti-perovskite solid electrolyte Li3OCl

J. A. S. Serejo et al.

Summary: The stability and kinetic behavior of anhydrous Li3OCl were investigated using analytical calculations and force-field-based atomistic modeling. The results showed that the material has good kinetic stability under certain temperature ranges and concentration gradients, shedding light on discrepancies between theoretical and experimental observations. This approach can be extended to study the safe temperature range for other battery materials prone to decomposition.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

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Review Electrochemistry

Modelling Bulk Electrolytes and Electrolyte Interfaces with Atomistic Machine Learning

Yunqi Shao et al.

Summary: Batteries and supercapacitors are electrochemical energy storage systems that require a molecular-level understanding of electrolytes for optimizing performance and ensuring safety. Atomistic machine learning is a promising technology for bridging microscopic models and macroscopic phenomena.

BATTERIES & SUPERCAPS (2021)

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Article Chemistry, Physical

Understanding Li-Ion Dynamics in Lithium Hydroxychloride (Li2OHCl) Solid State Electrolyte via Addressing the Role of Protons

Ah-Young Song et al.

ADVANCED ENERGY MATERIALS (2020)

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Review Nanoscience & Nanotechnology

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Qing Zhao et al.

NATURE REVIEWS MATERIALS (2020)

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Understanding interface stability in solid-state batteries

Yihan Xiao et al.

NATURE REVIEWS MATERIALS (2020)

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First-principles study on the structural, electronic, and Li-ion mobility properties of anti-perovskite superionic conductor Li3OCl (100) surface

Musheng Wu et al.

APPLIED SURFACE SCIENCE (2020)

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Review Chemistry, Multidisciplinary

Garnet-Type Solid-State Electrolytes: Materials, Interfaces, and Batteries

Chengwei Wang et al.

CHEMICAL REVIEWS (2020)

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Screening stable and metastable ABO3 perovskites using machine learning and the materials project

Haiying Liu et al.

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Low-temperature paddlewheel effect in glassy solid electrolytes

Jeffrey G. Smith et al.

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Discovering new perovskites with artificial intelligence

Juan I. Gomez - Peralta et al.

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Superionic conduction in low-dimensional-networked anti-perovskites

Ziheng Lu et al.

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Dynamics of Hydroxyl Anions Promotes Lithium Ion Conduction in Antiperovskite Li2OHCl

Fei Wang et al.

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Mechanochemical synthesis and ion transport properties of Na3OX (X = Cl, Br, I and BH4) antiperovskite solid electrolytes

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Revealing the effect of grain boundary segregation on Li ion transport in polycrystalline anti-perovskite Li3ClO: a phase field study

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Theoretical tuning of Ruddlesden-Popper type anti-perovskite phases as superb ion conductors and cathodes for solid sodium ion batteries

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Rapid Discovery of Ferroelectric Photovoltaic Perovskites and Material Descriptors via Machine Learning

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Atomic-Scale Influence of Grain Boundaries on Li-Ion Conduction in Solid Electrolytes for All-Solid-State Batteries

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Protons Enhance Conductivities in Lithium Halide Hydroxide/Lithium Oxyhalide Solid Electrolytes by Forming Rotating Hydroxy Groups

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Particle Morphology and Lithium Segregation to Surfaces of the Li7La3Zr2O12 Solid Electrolyte

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High-Throughput Screening of Magnetic Antiperovskites

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Composition Screening of Lithium- and Sodium-Rich Anti-Perovskites for Fast-Conducting Solid Electrolytes

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Min-Hua Chen et al.

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Atomic-scale origin of the large grain-boundary resistance in perovskite Li-ion-conducting solid electrolytes

Cheng Ma et al.

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Solid-state principles applied to organic-inorganic perovskites: new tricks for an old dog

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Concerted Migration Mechanism in the Li Ion Dynamics of Garnet-Type Li7La3Zr2O12

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Phase Stability and Transport Mechanisms in Antiperovskite Li3OCl and Li3OBr Superionic Conductors

Alexandra Emly et al.

CHEMISTRY OF MATERIALS (2013)

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Article Chemistry, Multidisciplinary

Superionic Conductivity in Lithium-Rich Anti-Perovskites

Yusheng Zhao et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)

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Article Electrochemistry

Lithium ionic conductor thio-LISICON -: The Li2S-GeS2-P2S5 system

R Kanno et al.

JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2001)

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