New Lithium Ion Conductor Li3InBr6 Studied by 7Li NMR

Tomita, Yasumasa; Fuji-i, Aya; Ohki, Hiroshi; Yamada, Koji; Okuda, Takuo

doi:10.1246/cl.1998.223

Cited by 39 publications

(34 citation statements)

References 7 publications

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“…MD simulations are equilibrated at temperature and then run for at least 25 ps. Across all compositions and volumes, except Cl 6 , we see the non-Arrhenius behavior, consistent with our previous study on Li 3 InBr 6 . 13 The non-Arrhenius behavior indicates a change in diffusion mechanism and a variable E a .…”

Section: -2supporting

confidence: 91%

“…6) after the x = 3 composition 3,12,25 further suggests the presence of some phase separating tendency. Some of the Cl-rich compositions follow the Br-rich volume-trend, while other samples at the same composition follow the Cl-rich trend.…”

Section: -mentioning

confidence: 87%

“…6, 047903 (2018) Superionic diffusivity is due to a small activation energy barrier, E a , and a large maximum diffusion coefficient, D 0 , through the Arrhenius expression, D = D 0 e −E a k B T , where k B is Boltzmann's constant and T is the temperature. Our study of Li 3 InBr 6x Cl x shows that it is necessary to computationally screen for new superionic electrolytes using both E a and D 0 . For example, Cl 6 has a smaller E a than Br 3 , but Br 3 has a larger diffusivity at 500 K, due to its larger D 0 .…”

Section: -2mentioning

confidence: 99%

“…The general trends in polar-covalent bond character in the alloys are in accord with Fajan's rules, which state that Br-Li bonds are more polar-covalent than Cl-Li bonds. 20 We get essential information about the polar-covalent bond strength by examining the effect of the temperature on polar-covalent bonds for Br 3 2018) bonds are tenuous and increasing the temperature can break the bonds. Figure 4 shows a significant change in the number of polar-covalent between 700 and 900 K for the 4262 Å 3 volume, which has the most frustrated Li-Br bonds.…”

Section: -2mentioning

confidence: 99%

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Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries

et al. 2018

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Alloying of anions is a promising engineering strategy for tuning ionic conductivity in halide-based inorganic solid electrolytes. We explain the alloying effects in Li3InBr6−xClx, in terms of strain, chemistry, and microstructure, using first-principles molecular dynamics simulations and electronic structure analysis. We find that strain and bond chemistry can be tuned through alloying and affect the activation energy and maximum diffusivity coefficient. The similar conductivities of the x = 3 and x = 6 compositions can be understood by assuming that the alloy separates into Br-rich and Cl-rich regions. Phase-separation increases diffusivity at the interface and in the expanded Cl-region, suggesting microstructure effects are critical. Similarities with other halide superionic conductors are highlighted.

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Section: -2supporting

confidence: 91%

Section: -mentioning

confidence: 87%

Section: -2mentioning

confidence: 99%

Section: -2mentioning

confidence: 99%

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Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries

et al. 2018

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“…In our previous papers, we have reported extremely high conductivity of Li 3 InBr 6 at the high-temperature phase (hereafter abbreviated as HT phase) [1][2][3]. Its conductivity reaches to 5 Â 10 j4 S cm j1 just above the T tr as shown in Figure 1.…”

Section: Introductionmentioning

confidence: 90%

Structure and Ionic Conductivity of Halocomplexes of Main Group Metallic Elements Studied by NMR and NQR

Okuda

Yamada

2005

Hyperfine Interact

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Li 3 InBr 6 undergoes phase transition to a lithium superionic conductor at T tr = 314 K (s = 5.0 Â 10 j4 S cm j1 at 330 K). The Rietveld analysis and the DSC measurement suggested that the positional disorder is introduced at the cationic sites above T tr . The X-ray powder diffraction pattern at the superionic phase changes gradually with temperature and finally shows a simple powder pattern at 420 K which is quite similar to that of LiBr. This rock salt structure contains intrinsic vacancies because one In 3+ and two vacancies substitute for three Li + . 7 Li and 115 In NMR support the rapid diffusion of the Li + and the introduction of the In 3+ into the rock salt structure. On the other hand, the ionic conductivity for Na 3 InCl 6 was 10 j5 S cm j1 even at 500 K. Conduction path for the sodium ions could be proposed by means of the Rietveld analysis and the NMR experiment using a single crystal.

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Inorganic Solid Electrolytes for All‐Solid‐State Sodium Batteries: Fundamentals and Strategies for Battery Optimization

Zhang

et al. 2020

Adv Funct Materials

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Recent realization of high sodium‐ion conductivities (>10−2 S cm−1) in inorganic solid electrolytes (ISEs) at room temperature will certainly trigger a boom in all‐solid‐state sodium batteries (ASS‐SBs). However, their electrochemical stable windows and compatibility to high capacity/voltage electrodes are unsatisfactory. Developing ideal ISEs that deliver high Na+ ion conductivities, good electrochemical/chemical stability, and compatible electrode/ISE interface is key for the success of high‐performance ASS‐SBs. In this review, focus is mainly on the fundamentals and strategies to optimize ASS‐SB performances from the aspects of ISE and interface, and note that interfacial issues are also ISE‐related. The latest progress in ISEs, including fundamentals of the sodium‐ion conduction mechanism, key parameters dominating the Na+ ion conduction in terms of crystal structure, lattice dynamics, point defects, and grain boundaries, and prototyping strategies for cell design, are elaborated from the perspectives of material and defect chemistry. The key challenges and future opportunities are discussed, and rational solutions are provided.

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New Lithium Ion Conductor Li3InBr6 Studied by 7Li NMR

Cited by 39 publications

References 7 publications

Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries

Alloying effects on superionic conductivity in lithium indium halides for all-solid-state batteries

Structure and Ionic Conductivity of Halocomplexes of Main Group Metallic Elements Studied by NMR and NQR

Inorganic Solid Electrolytes for All‐Solid‐State Sodium Batteries: Fundamentals and Strategies for Battery Optimization

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