Correlating lattice distortions, ion migration barriers, and stability in solid electrolytes

Kim, Kwang Nam; Siegel, Donald J.

doi:10.1039/c8ta10989c

Cited by 88 publications

(144 citation statements)

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“…Another advantage of antiperovskite is its extraordinary chemical diversity. Similar to perovskite, a variety of combinations of elements can be accommodated, while maintaining the simple structural topology, thereby offering an ideal situation to easily and fully characterize fast ionic transport 15 , 16 . A very recent study on Li 3 OCl indicated that the presence of hydroxide (OH – ), providing the composition of Li 3– x O 1– x (OH) x Cl, or ultimately Li 2 (OH)Cl 17 .…”

Section: Introductionmentioning

confidence: 99%

“…The first feature proposed by Ceder et al is that the anion arrangement of body-centered cubic (bcc) provides the lowest migration barrier for Li-ion diffusion, rather than a close-packed (fcc or hcp) anion framework 27 . Antiperovskites host the bcc framework composed of A- and B-site anions 10 , 13 , 16 . The second feature is that polarizable anions can critically soften and flatten the cationic transport landscape, leading to lower activation energy and higher ionic conductivity 23 , 25 , 28 – 31 .…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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Most solid-state materials are composed of p-block anions, only in recent years the introduction of hydride anions (1s2) in oxides (e.g., SrVO2H, BaTi(O,H)3) has allowed the discovery of various interesting properties. Here we exploit the large polarizability of hydride anions (H–) together with chalcogenide (Ch2–) anions to construct a family of antiperovskites with soft anionic sublattices. The M3HCh antiperovskites (M = Li, Na) adopt the ideal cubic structure except orthorhombic Na3HS, despite the large variation in sizes of M and Ch. This unconventional robustness of cubic phase mainly originates from the large size-flexibility of the H– anion. Theoretical and experimental studies reveal low migration barriers for Li+/Na+ transport and high ionic conductivity, possibly promoted by a soft phonon mode associated with the rotational motion of HM6 octahedra in their cubic forms. Aliovalent substitution to create vacancies has further enhanced ionic conductivities of this series of antiperovskites, resulting in Na2.9H(Se0.9I0.1) achieving a high conductivity of ~1 × 10–4 S/cm (100 °C).

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2021

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“…27(b) decreases the ionic conductivity. 216 The disadvantage Table 6 The ionic activation energy and conductivity calculated computationally for different possible cationic and anionic substitutions in LGPS structure. 205 Reproduced with permission from ref.…”

Section: Anti-perovskitementioning

confidence: 99%

“…Copyright (2018), Royal Society of Chemistry. (b) Different substitution that leads the ionic conductivity to decrease due to the distortions 216. Reproduced with permission from ref 216…”

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confidence: 99%

The role of metal substitutions in the development of Li batteries, part II: solid electrolytes

Jonderian

McCalla

2021

Mater. Adv.

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“…One of them is doping. [3][4][5][6][7] Recent studies show that the replacement of Fe 3+ (0.645 Å) by Cr 3+ (0.615 Å) reduces the lattice aspect ratio, increases the ferroelectricity, and suppresses the ion migration. [3][4][5] Layered compounds of Aurivillius phase have received considerable attention in recent years because of their fatigue-free ferroelectric property, lead-free composition, and high Curie temperature.…”

Section: Introductionmentioning

confidence: 99%

Formation of anisotropic grains and modified ferroelectric properties in Cr‐doped Bi₅FeTi₃O₁₅ thin films

2021

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Aurivillius phase Bi 5 Cr x Fe 1−x Ti 3 O 15 (0≤ x ≤1) thin films are prepared by the chemical solution deposition method, and the effect of Cr content on the microstructure, ferroelectric property, and electric transport behavior of Bi 5 Cr x Fe 1−x Ti 3 O 15 films is investigated. X-ray diffraction analysis shows that all of Bi 5 Cr x Fe 1−x Ti 3 O 15 films are complete solid solution and maintain the Aurivillius structure. The replacement of Fe 3+ with smaller Cr 3+ decreases anisotropy and lattice aspect ratio in a-b plane, which is minimized at the composition of Bi 5 Cr 0.5 Fe 0.5 Ti 3 O 15 . This changes the grain shape from sphere to plate, and Bi 5 Cr 0.5 Fe 0.5 Ti 3 O 15 film consists of only plate-like grains. Cr doping increases saturated polarization (P m ) and decreases coercive field (E c ). Cr doping increases P m of Bi 5 Cr x Fe 1−x Ti 3 O 15 film to 35 μC/cm 2 , but decreases E c down to 125 kV/cm. A decrease in the lattice aspect ratio of a-b plane promotes the alignment of ferroelectric dipoles under electric field. The frequency-dependent dielectric property and the leakage current show that the plate-like grains of Cr-rich Bi 5 Cr x Fe 1−x Ti 3 O 15 films suppress the transport of carriers from grains to grains and prevents a dramatic leakage current increase. The results of this study provide a design rule to control the ferroelectricity of Aurivillius phase Bi 5 Cr x Fe 1−x Ti 3 O 15 thin films by modifying the composition and lattice aspect ratio.

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Correlating lattice distortions, ion migration barriers, and stability in solid electrolytes

Abstract: Strong correlations are observed between lattice distortions, thermodynamic stability, and limiting barriers for percolating ion migration in solid electrolytes.

Cited by 88 publications

References 71 publications

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

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

The role of metal substitutions in the development of Li batteries, part II: solid electrolytes

Formation of anisotropic grains and modified ferroelectric properties in Cr‐doped Bi₅FeTi₃O₁₅ thin films

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Correlating lattice distortions, ion migration barriers, and stability in solid electrolytes

Abstract: Strong correlations are observed between lattice distortions, thermodynamic stability, and limiting barriers for percolating ion migration in solid electrolytes.

Cited by 88 publications

References 71 publications

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

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

The role of metal substitutions in the development of Li batteries, part II: solid electrolytes

Formation of anisotropic grains and modified ferroelectric properties in Cr‐doped Bi5FeTi3O15 thin films

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Product

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Formation of anisotropic grains and modified ferroelectric properties in Cr‐doped Bi₅FeTi₃O₁₅ thin films