Structural requirements for fast lithium ion migration in Li10GeP2S12

Adams, Stefan; Rao, R. Prasada

doi:10.1039/c2jm16688g

Cited by 165 publications

(242 citation statements)

References 21 publications

Supporting

Mentioning

206

Contrasting

Order By: Relevance

“…For comparison, the theoretical occupancy is 0.47 (ref. 8), in very good agreement with the experimental value. The higher occupancy of Li1, Li2, and Li3 in the literature probably results from neglecting the Li4 site.…”

supporting

confidence: 88%

“…The small distance of 1.6 Å between two adjacent Li1 sites makes an occupancy >0.5 rather improbable as already discussed by Adams and Rao. 8 Therefore, the value obtained from single-crystal diffraction (0.48) is more realistic than the reported one (0.691). For comparison, the theoretical occupancy is 0.47 (ref.…”

mentioning

confidence: 73%

“…4 MD simulations supported this picture of highly anisotropic diffusivity in LGPS. 5,6,8,9 In this communication, we report the first single-crystal structure analysis of the tetragonal LGPS structure. The structure was determined both at room temperature and at 100 K. The study provides significantly more reliable information on the structure than available so far and clearly reveals four Li positions, one of which was not reported from the neutron powder diffraction Rietveld refinement.…”

mentioning

confidence: 98%

See 2 more Smart Citations

Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12

Kuhn

Köhler

Lotsch

2013

Phys. Chem. Chem. Phys.

131

149

View full text Add to dashboard Cite

supporting

confidence: 88%

mentioning

confidence: 73%

mentioning

confidence: 98%

See 1 more Smart Citation

Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12

Kuhn

Köhler

Lotsch

2013

Phys. Chem. Chem. Phys.

131

149

View full text Add to dashboard Cite

“…The first computational study on LGPS was performed by Mo et al 41 using AIMD simulations, and it showed that, contrary to the initial experimental hypothesis, LGPS is in fact an anisotropic 3D conductor rather than a 1D conductor (Figure 11). Similar results were obtained using classical MD simulations 40 and NEB calculations. 124 In another work, Xu et al 44 revealed the correlation diffusion behavior of Li + in the 1D channel from AIMD simulations, thus indicating that the low activation energy originates from the strong Coulombic repulsion against neighboring Li + in the same tube.…”

supporting

confidence: 76%

“…Classical MD simulations use empirical potentials or force fields, such as those based on the Born model framework 33,39 and bond-valence methods. 40 The empirical potentials are based on mathematical formulas and parameters that are fitted from experimental and ab initio calculation input. The key advantage of classical MD simulations is their significantly lower computation costs compared with ab initio methods.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Deng

Ong

2016

NPG Asia Mater

View full text Add to dashboard Cite

The facile conduction of alkali ions in a crystal host is of crucial importance in rechargeable alkali-ion batteries, the dominant form of energy storage today. In this review, we provide a comprehensive survey of computational approaches to study solid-state alkali diffusion. We demonstrate how these methods have provided useful insights into the design of materials that form the main components of a rechargeable alkali-ion battery, namely the electrodes, superionic conductor solid electrolytes and interfaces. We will also provide a perspective on future challenges and directions. The scope of this review includes the monovalent lithium-and sodium-ion chemistries that are currently of the most commercial interest. NPG Asia Materials (2016) 8, e254; doi:10.1038/am.2016.7; published online 25 March 2016 INTRODUCTIONThe facile conduction of alkali ions in a crystal is of critical importance in energy storage. Today, the dominant form of energy storage in consumer electronics is the rechargeable lithium-ion (Li-ion) battery, 1-5 a device that functions entirely on the basis of the reversible transport of Li + ions. With one of the highest energy densities of known energy storage technologies, Li-ion batteries are finding increasingly large-scale applications in electrified transportation and grid storage. In recent years, there has also been a resurgence of interest in rechargeable sodium-ion (Na-ion) batteries, 6-12 which function on the same basic principle but with Na + instead of Li + because of concerns regarding the abundance and cost of lithium. Figure 1 shows a representation of a rechargeable alkali-ion battery. The typical electrode in an alkali-ion battery is an intercalation compound, which, as the name implies, stores alkali ions by inserting them into its crystal structure in a topotactic manner. During discharge, A + ions are transported from the anode, through the electrolyte and into the cathode. The reverse happens during charge. Throughout this review, we will adopt the customary terminology of defining the 'cathode' as the positive electrode during discharge, even though the formal definition of the cathode changes depending on whether the charging or discharging process is being referred to. Current cathodes are typically transition metal oxides, and the insertion/removal of each A + in the cathode is accompanied by the concomitant reduction/oxidation of a transition metal ion to accommodate the compensating insertion/removal of an electron. Graphitic carbon is the most common anode.The performance of a rechargeable alkali-ion battery depends crucially on the ease with which alkali ions move in the host crystal of the cathode and anode, in the electrolyte, and in the electrodeelectrolyte interface. Poor alkali transport in any part of the battery

show abstract

Li‐Ion Battery Materials: Understanding From Computational View‐Point

Bhattacharya

2019

Nanomaterials for Electrochemical Energy Storage Devices

View full text Add to dashboard Cite

Structural requirements for fast lithium ion migration in Li10GeP2S12

Cited by 165 publications

References 21 publications

Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12

Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12

Computational studies of solid-state alkali conduction in rechargeable alkali-ion batteries

Li‐Ion Battery Materials: Understanding From Computational View‐Point

Contact Info

Product

Resources

About