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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Interlayer Design for Halide Electrolytes in All‐Solid‐State Lithium Metal Batteries

Abstract All‐solid‐state lithium‐metal batteries (ASSLMBs) are promising for transportation electrification due to their superior safety and high energy density. Lithium halide electrolytes provide excellent processing flexibility, high ionic conductivity, and anodic stability (>4.1 V), making them highly compatible with high‐voltage cathodes, surpassing sulfide electrolytes (<2.1 V). Nevertheless, halide electrolytes suffer from low cathodic stability and form an electronically conductive interphase with lithium, resulting in a critical current density (CCD) of nearly zero. Herein, Li 3 YbCl 6 electrolytes are synthesized that are kinetically stable with lithium by forming an electronic insulating solid electrolyte interphase. Guided by critical overpotential criteria, a PI 3 interlayer is designed that transforms into Li 6 PI 3 upon contact with lithium, substantially reducing the interfacial resistance of Li 3 YbCl 6 against lithium to 34 Ω and achieving a high critical overpotential of 114 mV. By substituting Yb with Lu, Li 3 LuCl 6 electrolytes with Li 6 PI 3 interlayers reach a CCD of 1.0 mA cm −2 at a capacity of 1.0 mAh cm −2 , comparable to sulfide electrolytes but with higher oxidation stability. Additionally, Li 6 PI 3 enables stable cycling of Li//Li cells with Li 3 LuCl 6 electrolytes at 0.5 mA cm −2 for 400 cycles and maintains 86.5% capacity in Li//LiCoO 2 cells after 220 cycles at 30 °C, paving the way for high‐performance ASSLMBs.

Chemistry↗
DOE OSTI2026

Aliovalent Anion Incorporation in Halide Na-ion Conductors for Enhanced Ionic Conductivity

Halide-based solid electrolytes (SEs), particularly zirconium (Zr)-centered halides, are attractive from a material cost perspective. Nevertheless, Zr-centered halide SEs are hindered by their low ionic conductivity. Here, in this study, we report on the cubic Na 3 ZrCl 5 S superionic conductor through strategic sulfur anion incorporation, achieving 10 times higher ionic conductivity than that of Na 2 ZrCl 6 . With the optimal composition, the highest ionic conductivity of 0.753 mS cm –1 is obtained for the 0.6Na 2 S–1.4NaCl–ZrCl 4 compound. When paired with a NaCrO 2 cathode, the assembled all-solid-state batteries (ASSBs) achieve a specific discharge capacity of 110 mA h g –1 at 0.1C and exhibit long-term cycling stability at 0.3C at room temperature over 1000 cycles (with 83% capacity retention). Moreover, in situ electrochemical impedance spectroscopy combined with distribution of relaxation times analysis reveal the dynamically interfacial stability between Na halide with electrodes. In conclusion, this work highlights the design and synthesis of advanced halide electrolytes through anion incorporation, paving the way for the development of next-generation ASSBs.

Guo, Xiaolin [Univ. of Louisville, KY (United Stat↗
DOE OSTI2023

Tape Casting of Thin Electrolyte and Thick Cathode for Halide-Based All-Solid-State Batteries

Most previous studies about halide solid-state electrolytes have used pellets prepared by uniaxial pressing, which is a good approach for materials development but is not suitable for commercialization. Thinner electrolyte layers that can be scaled up to large cell areas are required, and tape casting is a promising approach. It is challenging, however, as halide materials are reactive with most of the conventional solvents used in the process. In this study, solvents with low polarity, such as toluene, are found to be compatible with the Li 3 YBr 6 halide material. A wide variety of candidate binders that are soluble in toluene are studied. MSB1–13 binder is preferred, based on the ionic conductivity and mechanical properties of the tape. Electrolyte tapes (<70 μ m) are successfully cast on Al substrates, using 2 wt% binder. The resulting room temperature ionic conductivity is 2 × 10 −4 S cm −1 . Two composite cathodes including active material (LiFePO 4 or LiNi 0.82 Mn 0.07 Co 0.11 O 2 ) and 1 to 1.5 wt% MSB1–13 are tape cast as proof-of-concept for a scalable cell fabrication approach. A LiFePO 4 cell shows good retention at 25 °C. The performance of NMC cells with tape electrolyte or pellet electrolyte is similar. This study demonstrates the feasibility of tape casting halide-based electrolytes and cathodes.

25 ENERGY STORAGE↗
DOE OSTI2025

Five-volt-class high-capacity all-solid-state lithium batteries

Advances in battery technology have been impeded by the voltage constraints of electrolytes. Here, in this study, we present a high-energy all-solid-state battery design featuring >5 V operation and an ultrahigh areal capacity of 35.3 mAh cm −2 ; these attributes were enabled by a highly conductive and ultrahigh-voltage stable fluoride solid electrolyte, LiCl–4Li 2 TiF 6 (1.7 × 10 −5 S cm −1 at 30 °C). LiCl–4Li 2 TiF 6 shields high-voltage spinel oxide cathodes, achieving 106 mAh g −1 at 2C with 75.2% retention over 500 cycles for LiNi 0.5 Mn 1.5 O 4 , sharply contrasting with the conventional LiNbO 3 counterpart, which decomposes and fails to prevent detrimental interfacial degradation. The efficacy of LiCl–4Li 2 TiF 6 is validated across various systems, including LiCoMnO 4 , LiFe 0.5 Mn 1.5 O 4 and pouch-type LiNi 0.5 Mn 1.5 O 4 ||Li (or Ag–C) all-solid-state batteries, and further demonstrated by operability down to 2.3 V with 258 mAh g −1 and ultrathick 1.8-mm electrodes. This shielding layer with >5 V stability introduces a transformative design paradigm by revisiting the previously forbidden high-voltage cathodes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fluorine-Substituted Lithium Chloride Solid Electrolytes for High-Voltage All-Solid-State Lithium-Ion Batteries

Lithium ternary halides are promising solid electrolytes, owing to their high ionic conductivity and reasonably high oxidative and chemical stability. Recently, fluorine substitution in Li 3 MCl 6 has been suggested as a promising approach for further enhancing oxidation stability. Accordingly, this study outlines a material design strategy for F-substituted Li 3 MCl 6 through systematic theoretical analyses. Calculations reveal that the mixing limit of F in Li 3 MCl 6–x F x is in the range of 0.5–1.5, and the resulting Li 3 MCl 6–x F x phases can retain ionic conductivity above 1 mS/cm up to x = 1.0. Additionally, the calculations also predict that the formation of F-containing passivating phases could increase the oxidation potential for Li3MCl5F to ~6.3 V. The proposed material design strategy is validated through the synthesis of Li 3 YCl 5 F, which is confirmed to show both high ionic conductivity and enhanced oxidation stability. The design guidelines presented herein can accelerate the potential use of halide-based electrolyte chemistries in high-voltage all-solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Design principles for anode stable solid-state electrolytes

This work presents a comparative study of six types of oxide and halide solid-state electrolytes. It has been demonstrated that the electrochemical stability not only depends on metal species, but alsk the Li content and other factors.

Chemistry↗
DOE OSTI2024

Amorphous Oxyhalide Matters for Achieving Lithium Superionic Conduction

The recently surged halide-based solid electrolytes (SEs) are great candidates for high-performance all-solid-state batteries (ASSBs), due to their decent ionic conductivity, wide electrochemical stability window, and good compatibility with high-voltage oxide cathodes. In contrast to the crystalline phases in halide SEs, amorphous components are rarely understood but play an important role in Li-ion conduction. Here, we reveal that the presence of amorphous component is common in halide-based SEs that are prepared via mechanochemical method. The fast Li-ion migration is found to be associated with the local chemistry of the amorphous proportion. Taking Zr-based halide SEs as an example, the amorphization process can be regulated by incorporating O, resulting in the formation of corner-sharing Zr–O/Cl polyhedrons. This structural configuration has been confirmed through X-ray absorption spectroscopy, pair distribution function analyses, and Reverse Monte Carlo modeling. The unique structure significantly reduces the energy barriers for Li-ion transport. As a result, an enhanced ionic conductivity of (1.35 ± 0.07) × 10 –3 S cm –1 at 25 °C can be achieved for amorphous Li 3 ZrCl 4 O 1.5 . In addition to the improved ionic conductivity, amorphization of Zr-based halide SEs via incorporation of O leads to good mechanical deformability and promising electrochemical performance. In conclusion, these findings provide deep insights into the rational design of desirable halide SEs for high-performance ASSBs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Tailoring Ion Transport in Li 3‐3y Ho 1+y Cl 6‐x Br x via Transition‐Metal Free Structural Planes and Charge Carrier Distribution

Abstract Localized atomistic disorder in halide‐based solid electrolytes (SEs) can be leveraged to boost Li + mobility. In this study, Li + transport in structurally modified Li 3 HoCl 6 , via Br − introduction and Li + deficiency, is explored. The optimized Li 3‐3 y Ho 1+ y Cl 6‐ x Br x achieves an ionic conductivity of 3.8 mS cm −1 at 25 °C, the highest reported for holmium halide materials. 6,7 Li nuclear magnetic resonance and relaxometry investigations unveil enhanced ion dynamics with bromination, attaining a Li + motional rate neighboring 116 MHz. X‐ray diffraction analyses reveal mixed‐anion‐induced phase transitions with disproportionate octahedral expansions and distortions, creating Ho‐free planes with favorable energetics for Li + migration. Bond valence site energy analysis highlights preferred Li + transport pathways, particularly in structural planes devoid of Ho 3+ blocking effects. Molecular dynamics simulations corroborate enhanced Li + diffusion with Br − introduction into Li 3 HoCl 6 . Li‐Ho electrostatic repulsions in the (001) plane presumably drive Li + diffusion into the Ho‐free (002) layer, enabling rapid intraplanar Li + motion and exchange between the 2d and 4h sites. Li 3‐3 y Ho 1+ y Cl 6‐ x Br x also demonstrates good battery cycling stability. These findings offer valuable insights into the intricate correlations between structure and ion transport and will help guide the design of high‐performance fast ion conductors for all‐solid‐state batteries.

Chemistry↗
DOE OSTI2026

Site-Selective Modification of Lanthanum Oxychloride to Modulate Halide-Ion Conduction

Design principles for solid-state halide-ion conduction remain poorly defined despite the increasing importance of halide ions as charge carriers in a variety of energy storage and electrochemical computing technologies. Here, we employ a siteselective modification strategy in which aliovalent cations are preferentially introduced at the La 3+ crystallographic site of LaOCl in the 2c Wyckoff position, enabling controlled generation of chloride vacancies and modification of lattice dynamics to enhance chloride-ion conductivity. Aliovalent substitution of La 3+ with Mg 2+ , Ca 2+ , and Sr 2+ generates charge-compensating Cl vacancies while preserving the matlockite crystal structure. X-ray excited optical luminescence measurements with Dy 3+ as a reporter chromophore evidence vacancy-derived midgap electronic states and an extended energy range of radiation-less Auger electron emission corresponding to substantial modification of electronic structure and local electrostatic potentials. Ca alloying at 8−10 at. % increases the chloride-ion conductivity by three- to 4 orders of magnitude as compared to unalloyed LaOCl, whereas comparable amounts of Sr- and Mg-alloying in LaOCl imbue less pronounced conductivity enhancements. Temperature-dependent Raman spectroscopy measurements reveal that Ca- and Sr-alloying substantially soften the La−Cl sublattice and yield a more compliant crystal lattice that can deform to accommodate Cl-ion migration. Structure solutions derived from Rietveld refinements to powder Xray diffraction reveal larger O−La−Cl bond-angle deviations and enhanced out-of-plane cation displacements for Ca- and Sr-alloyed compositions as compared to Mg-alloyed LaOCl. Such local distortions enhance chloride-ion mobility by reshaping and flattening vacancy migration energy landscapes and by modulating lattice dynamics governing anion conduction. We further illustrate that coalloying of Ca with Mg and Sr induces a nonmonotonic conductivity−defect stoichiometry relationship that can be rationalized based on cooperative interactions. Together, these results establish site-selective aliovalent alloying of LaOCl as an effective route to halide-ion solid electrolytes and provide broadly generalizable design principles for site-selective modification to induce vacancy formation and lattice softening to engender facile anion transport

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Self-assembling and self-healing rechargeable Li batteries Final Scientific/Technical Report

PROJECT OBJECTIVE: Investigate formation of lithium halide containing solid electrolyte interface. Characterize the structure and composition of the solid electrolyte interface surface film and morphology of the electrochemically deposited Li. Develop combinations of electrolytes (solvents + salts) and electrolyte additives that produce a highly Li-ion conducting, mechanically robust, and self-healing solid electrolyte interface to suppress Li dendrite formation and improve Coulombic efficiency.

Chiang, Yet-Ming↗
DOE OSTI2025

Synthesis and post-heating treatment of inorganic NaF·Na 3 SbS 4 solid electrolytes

Sulfide-type sodium (Na) solid electrolytes (SEs) with halide doping have attracted serious interest due to their high ionic conductivity and great potential in solid-state Na batteries. While other halogens such as Cl, Br, I have been studied to enhance Na-ion transport in sulfide-type SEs, the introduction of fluorine (F) is rarely investigated. Moreover, synthetic parameters such as heating treatment temperatures strongly influence the structure and conductive properties of halide-doped sulfide SEs. Herein, we prepared xNaF·(1-x)Na 3 SbS 4 nanocomposites with varying concentration of F using a low-temperature (150 °C) heating method, and studied the effects of post-heating treatment on structure and conductivity. In-situ neutron diffraction was employed to investigate the structural evolution of X-doped Na 3 SbS 4 (X = F, Cl) during the post-heating treatment and cooling process. In addition, the post-heating treatment at 300 °C leads to increased ionic conductivity of xNaF·(1-x)Na 3 SbS 4 nanocomposites with various F contents. After 300 °C post-heating treatment, 0.2NaF·0.8Na 3 SbS 4 exhibited the highest conductivity of 0.48 mS cm –1 at room temperature. Moreover, improved electrochemical stability was also observed in Na-Sn symmetric cells, specially, with prolonged stable cycling for 300 h and much lower polarization voltage (<0.35 V). Furthermore, this work highlights the importance of post-heating treatment on the structural evolution and its role in exploring new halide-incorporated sulfide-type SEs, promoting the development of inorganic solid-state ionic conductors.

25 ENERGY STORAGE↗
DOE OSTI2023

Highly Conductive Iodine and Fluorine Dual-Doped Argyrodite Solid Electrolyte for Lithium Metal Batteries

Sulfide-type argyrodite solid electrolytes (SEs) with halide doping have attracted serious interest. Although other halides such as Cl and Br have been found to enhance Li-ion transport in argyrodites, the direct synthesis of efficiently conductive Li 6 PS 5 I without postprocessing has rarely been investigated. In this work, we report the one-step synthesis of highly conductive Li 6 PS 5 I with an impressive ionic conductivity of 2.5 × 10 –4 S cm –1 at room temperature through a solvent-based method. Moreover, by introducing F – to partially replace I – , hybrid-doped argyrodites Li 6 PS 5 F x I 1–x (x = 0.25, 0.5, 0.75) have been synthesized. Li 6 PS 5 F 0.25 I 0.75 achieves the highest conductivity of 3.5 × 10 –4 S cm –1 due to the energetic preference for anion-disordering among F – /I – and S 2– , which facilitate faster Li transport as supported by density functional theory (DFT) calculations. With higher F content in argyrodites, Li 6 PS 5 F 0.75 I 0.25 displays the best electrochemical stability toward Li metal, as evidenced by long-term stable cycling in Li symmetric cells up to 1100 h. Solid-state Li metal batteries with an active cathode of Li 4 Ti 5 O 12 (LTO) display an initial specific capacity of 140 mAh g –1 and remain at 105 mAh g –1 after 200 cycles, suggesting great battery cycling performance. Furthermore, this research has developed new compositions in the argyrodite SE family which could lead to advancements in the development of solid-state Li metal batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Tetrahedral Tilting and Lithium‐Ion Transport in Halide Argyrodites Prepared by Rapid, Microwave‐Assisted Synthesis

Abstract This study demonstrates a rapid, dry, microwave‐assisted (MW) synthesis method that enables preparation of halide argyrodites ( , , ) in less than 20 min. The structures and ion transport properties of the resulting materials are compared with those synthesized by conventional solid‐state synthesis methods. The microwave‐assisted method leads to increased site disorder and elevated Arrhenius prefactors (), which lead to an order of magnitude improvement in the 30 ionic conductivity of MW‐. X‐ray pair distribution function analysis (XPDF) reveals significant rotational disorder of the units, which is impacted by the synthesis method, choice of halide, and presence of / site disorder. These rotational displacements are strongly correlated with ion transport, specifically and entropy of migration (). Overall, this study demonstrates a rapid synthesis route for preparing high‐quality halide argyrodite solid‐state electrolytes in less than 20 min, and further unravels atomistic insights into the interplay of structural disorder, rotational dynamics, and ion transport mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Predictive Engineering of Interfaces and Cathodes for High-Performance All Solid-State Lithium-Sulfur Batteries

The primary goal of this project is to leverage data-driven methods and machine learning strategies to develop accurate multi-physics models for all-solid-state Li-S battery (ASLSB) materials that can capture electrochemical and transport phenomena over atomic to mesoscopic length/timescales. These models will be rigorously validated by synthesis and advanced characterization experiments. The team will leverage the predictive power of these models, alongside synthesis/characterization experiments and battery fabrication to address longstanding issues at the electrode/electrolyte interfaces in ASLSBs. The project’s proposed technology involves the following: (1) halide-doped solid sulfide electrolytes that can concurrently provide high Li + ion conductivity and suppress dendrite growth; (2) novel mesoporous cathode composed of super-P and carbon nanotubes co-infiltrated with sulfur and sulfide electrolyte, which hold potential to allow high sulfur loading and optimal ion/electron pathways; and (3) functionalization of sulfide electrolyte with ionic liquids to improve physical contact and minimize impedance at the cathode/electrolyte interface. Successful development of proposed predictive models (at multiple scales) will bridge this knowledge gap and will advance fundamental understanding of reaction chemistry, kinetics, charge transfer, and dendrite growth at electrified SSIs. This will enable predictive design of effective strategies to mitigate interfacial problems in ASSLSBs, including poor interfacial contact, interfacial impedance to Li + ion transport, and poor electron/ion conduction within cathodes. Ultimately, the fundamental knowledge gained will lead to development of high-performance ASSLSBs.

25 ENERGY STORAGE↗
DOE OSTI2024

Fast Room-Temperature Mg-Ion Conduction in Clay-Like Halide Glassy Electrolytes

The discovery of mechanically soft solid-state materials with fast Mg-ion conduction is crucial for the development of solid-state magnesium batteries. In this paper, novel magnesium gallium halide compounds are reported that achieve high ionic conductivity of 0.47 mS cm -1 at room temperature. These Mg-ion conductors obtained by ball milling Mg and Ga salts exhibit clay-like mechanical properties, enabling intimate contact at the electrode–electrolyte interface during battery cycling. With a combination of experimental and computational analysis, this study identifies that the soft-clay formation is induced by partial anion exchange during milling. This partial anion exchange creates undercoordinated magnesium ions in a chlorine-rich environment, yielding fast Mg-ion conduction. This work demonstrates the potential of clay-like halide electrolytes for all-solid-state magnesium batteries, with possible further extension to other multivalent battery systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Site Disorder Drives Cyanide Dynamics and Fast Ion Transport in Li 6 PS 5 CN

Halide argyrodite solid-state electrolytes of the general formula Li 6 PS 5 X exhibit complex static and dynamic disorder that plays a crucial role in ion transport processes. Here, we unravel the rich interplay between site disorder and dynamics in the plastic crystal argyrodite Li 6 PS 5 CN and the impact on ion diffusion processes through a suite of experimental and computational methodologies, including temperature-dependent synchrotron powder X-ray diffraction, AC electrochemical impedance spectroscopy, 7 Li solid-state NMR, and machine learning-assisted molecular dynamics simulations. Sulfide and (pseudo)halide site disorder between the two anion sublattices unilaterally improves long-range lithium diffusion irrespective of the (pseudo)halide identity, which demonstrates the importance of site disorder in dictating bulk ionic conductivity in the argyrodite family. Furthermore, we find that anion site disorder modulates the presence and time scales of cyanide rotational dynamics. Ordered configurations of anions enable fast, quasi-free rotations of cyanides that occur on time scales of 10 11 Hz at T = 300 K. In contrast, we find that cyanide dynamics are slow or frozen in Li 6 PS 5 CN when site disorder between the cyanide and sulfide sublattices is present at T = 300 K. We rationalize the observed differences in cyanide dynamics in the context of elastic dipole interactions between neighboring cyanide anions and local strain induced by the configurations of site disorder that may impact the energetic landscape for cyanide rotational dynamics. Through this study, we find that anion disorder plays a decisive role in dictating the extent and time scales of both lithium ion and cyanide dynamics in Li 6 PS 5 CN.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Liquid-like solid-state diffusion of lithium ions in super-halide-rich argyrodite

The development of solid electrolytes with high ionic conductivity is essential for advancing safer, high-energy-density solid-state batteries, where lithium site distribution in the sublattice strongly affects ion transport. Here, we report a super-halide-rich argyrodite, Li 5.3 PS 4.3 Cl 1.7 , with remarkable room-temperature ionic conductivity (11.4 ± 0.7 mS cm -1 ) due to population of two additional interstitial lithium sites induced by vacancy redistribution. Prominent lithium density between lithium sites and elevated atomic displacement parameters indicate liquid-like diffusive behavior resembling sublattice melting. Combining electrochemical impedance spectroscopy, pulsed-field gradient NMR, and T 1 relaxation methods, we demonstrate that the augmented conductivity partly arises from a low energy barrier (0.08 eV) at the local scale, attributed to a three-site lithium distribution that drives correlated lithium dynamics. This work advances our understanding of the structure-dynamics interplay in super-halide-rich argyrodites, and highlighting their potential as solid-state battery electrolytes in cells with a coated single-crystal NMC82 cathode that achieve 170 mAh/g capacity at a 0.2 C rate .

25 ENERGY STORAGE↗
DOE OSTI2025

Design of Sodium Chalcohalide Solid Electrolytes with Mixed Anions for All‐Solid‐State Sodium‐Ion Batteries

Solid-state sodium-ion batteries (SSNIBs) have emerged as a promising alternative to lithium-ion systems for grid-scale energy storage, owing to sodium's abundance and the improved safety of solid-state designs. Among various solid-state electrolytes (SSEs), halide-based Na + SSEs offer high electrochemical stability but are limited by low ionic conductivity and poor thermal stability. Herein, a novel class of sodium hafnium chalcohalide SSEs is reported with a dual-anion (S 2− /Cl − ) framework, with a high ionic conductivity of 4.5 × 10 −4 S cm −1 . The incorporation of sulfur enhances Na⁺ mobility by reducing the migration barrier through increased anion polarizability and expanded diffusion pathways. Additionally, S 2− contributes to stronger interatomic bonding, leading to higher cohesive energy density, improved thermal stability, and mechanical robustness. These SSEs exhibit minimal sulfur oxidation and excellent chemical/electrochemical interface stability with different cathode materials, such as O3-layered NaNi 1/3 Fe 1/3 Mn 1/3 O 2 , P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 , and Na 3 V 2 (PO 4 ) 3 cathodes. As a result, SSNIBs with P2/O3 layered Na 0.85 Mn 0.5 Ni 0.4 Fe 0.1 O 2 employing the sodium hafnium chalcohalide SSEs demonstrate outstanding cycling performance, achieving a capacity retention of 88.5% after 200 cycles at 0.1 C. This study establishes a new design strategy for high-performance SSEs, demonstrating that mixed-anion frameworks offer a viable route to overcome the intrinsic limitations of single-anion electrolytes in next-generation SSNIBs.

DFT calculation↗