Syntheses and characterization of two new layered ternary chalcogenides NaScQ<sub>2</sub> (Q = Se and Te)

Panigrahi, Gopabandhu; Yadav, Sweta; Jana, Subhendu; Ghosh, Arghya Pratim; Niranjan, Manish K.; Prakash, Jai

doi:10.1039/d2nj04783g

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Crystal Structure Of Nascx21

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2024

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“…The crystal structure of NaScX2 (X = O, S, Se) material was taken from the crystallographic information file (CIF), 58,31,59 and we optimized the structures for further calculations. All the ternary chalcogenides are isostructural and adopt layered structures with rhombohedral crystal systems and centrosymmetric space group R-3m.…”

Section: Crystal Structure Of Nascx2mentioning

confidence: 99%

Chalcogen effects and cathodic properties of scandium-based materials for sodium-ion batteries

Panigrahi,

Mallik

2024

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Section: Crystal Structure Of Nascx2mentioning

confidence: 99%

Chalcogen effects and cathodic properties of scandium-based materials for sodium-ion batteries

Panigrahi,

Mallik

2024

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Chalcogen Effects and Cathodic Properties of Scandium-based Materials for Sodium-Ion Batteries

Panigrahi,

Mallik

2024

Preprint

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Sodium-ion batteries emerged as a sustainable alternative to overcome the cost, availability, safety, and energy density concerns challenged by existing commercialized lithium-ion battery technology. This paper focuses on modeling new layered sodium scandium chalcogenides (O, S, and Se) as electrode materials for large-scale energy storage. We examined and compared the structural, electronic, cathodic, and transport properties of NaScX2 layered materials. The calculated energy barrier for Na-ion diffusion decreases, i.e., 0.7 and 0.57 eV from oxide to selenides. As we go to the higher ionic radii of divalent anions, it shows higher electric polarizability. NaScO2 has a high theoretical capacity of 268 mAhg-1. Hence, layered selenide has a higher capability to deform the electron charge density of anion by the nearby Na cations. This influences the mobility of diffusing alkali metal cations.

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Syntheses and characterization of two new layered ternary chalcogenides NaScQ₂ (Q = Se and Te)

Abstract: Two new mixed metal ternary chalcogenides, NaScSe2 and NaScTe2, have been synthesized by the high-temperature reaction of elements using the sealed tube method. Single crystal X-ray diffraction studies show that...

Cited by 2 publications

References 67 publications

Chalcogen effects and cathodic properties of scandium-based materials for sodium-ion batteries

Chalcogen effects and cathodic properties of scandium-based materials for sodium-ion batteries

Chalcogen Effects and Cathodic Properties of Scandium-based Materials for Sodium-Ion Batteries

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Syntheses and characterization of two new layered ternary chalcogenides NaScQ2 (Q = Se and Te)

Abstract: Two new mixed metal ternary chalcogenides, NaScSe2 and NaScTe2, have been synthesized by the high-temperature reaction of elements using the sealed tube method. Single crystal X-ray diffraction studies show that...

Cited by 2 publications

References 67 publications

Chalcogen effects and cathodic properties of scandium-based materials for sodium-ion batteries

Chalcogen effects and cathodic properties of scandium-based materials for sodium-ion batteries

Chalcogen Effects and Cathodic Properties of Scandium-based Materials for Sodium-Ion Batteries

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Syntheses and characterization of two new layered ternary chalcogenides NaScQ₂ (Q = Se and Te)