Migration maps of Li+ cations in oxygen-containing compounds

Anurova, N. A.; Блатов, В. А.; Ilyushin, G. D.; Blatova, Olga A.; Ivanov-Schitz, A. K.; Dem’yanets, L. N.

doi:10.1016/j.ssi.2008.08.001

Cited by 79 publications

(75 citation statements)

References 4 publications

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“…As such an approach neglects relaxation, the assessment of the activation energy is based on an empirical correlation observed for a wide range of Lithium ion conductors. The analysis reveals significant differences to results from a recent geometric Voronoi-Dirichlet partition based study of cages and channels in crystalline Lithium oxides by Anurova et al [15], which are particularly pronounced for the 33 types of ternary oxides listed in [15] as containing 1D Li pathways: In our BV based models 1D migration channels with low to moderate activation energies are observed for 19 of these structures only, while 3 exhibit 2D pathways (LT-LiPO 3 , Li 2 ) and the structure models employed in [15] are questionable or implausible or do not yield any paths in further six cases. One of the main reasons for these deviations is the complex curved nature of the higher-dimensional paths, which are difficult to identify based on a geometric approach that emphasises straight channels.…”

Section: Bond Valence Lithium Migration Mapscontrasting

confidence: 93%

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Modelling of Ion Transport in Solids with a General Bond Valence Based Force-Field

Adams

Rao

2011

Atom Indo.

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Electrode Lithium ion battery Lithium ion pathways Molecular dynamic method Solid electrolyteEmpirical bond length -bond valence relations provide insight into the link between structure of and ion transport in solid electrolytes. Building on our earlier systematic adjustment of bond valence (BV) parameters to the bond softness, here we discuss how the squared BV mismatch can be linked to the absolute energy scale and used as a general Morse-type interaction potential for analyzing low-energy pathways in ion conducting solid or mixed conductors either by an energy landscape approach or by molecular dynamics (MD) simulations. For a wide range of Lithium oxides we could thus model ion transport revealing significant differences to an earlier geometric approach. Our novel BV-based force-field has also been applied to investigate a range of mixed conductors, focusing on cathode materials for lithium ion battery (LIB) applications to promote a systematic design of LIB cathodes that combine high energy density with high power density. To demonstrate the versatility of the new BV-based force-field it is applied in exploring various strategies to enhance the power performance of safe low cost LIB materials (LiFePO 4 , LiVPO 4 F, LiFeSO 4 F, etc.).

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Section: Bond Valence Lithium Migration Mapscontrasting

confidence: 93%

“…Unsurprisingly the agreement is much better for the structure types suggested to be 2D-or 3D conductors in ref. [15]. The main difference is however that the pathway analysis yields energy thresholds along the pathways and hence allows a direct assessing of activation energies (Fig.…”

Section: Bond Valence Lithium Migration Mapsmentioning

confidence: 99%

Modelling of Ion Transport in Solids with a General Bond Valence Based Force-Field

Adams

Rao

2011

Atom Indo.

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“…Thus, ceramic solid electrolytes are well suited for high-temperature applications. However, ionic conduction in some compounds is reasonably high even at relatively low temperatures, so there are several types of lithium-ion conducting inorganic ceramics that have been investigated for use in lithium-ion batteries [3][4][5][6][7]. In this paper, the conductivity of sulfide, oxide and phosphate compounds for use as the electrolyte in lithium-ion batteries will be reviewed.…”

Section: Ceramic Electrolytesmentioning

confidence: 99%

Ceramic and polymeric solid electrolytes for lithium-ion batteries

Fergus¹

2010

Journal of Power Sources

1,059

753

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“…[24,[44][45][46][47] b-Li 10 P 4 N 10 ,L i 13 P 4 N 10 Cl 3 ,a nd Li 13 P 4 N 10 Br 3 show possible pathways in three different directions in space and seem to be promising candidates for lithium ion conductivity in terms of their structuralp roperties (Supporting Information, Figures S41-S43). Through these calculations, we additionally confirmed the positions of the Li + ions found during structure determination.…”

Section: Structural Analysis Of Possible Lithiumm Igration Pathwaysmentioning

confidence: 99%

Li⁺ Ion Conductors with Adamantane‐Type Nitridophosphate Anions β‐Li₁₀P₄N₁₀ and Li₁₃P₄N₁₀X₃ with X=Cl, Br

Bertschler

Dietrich

Leichtweiß

et al. 2017

Chemistry A European J

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b-Li 10 P 4 N 10 and Li 13 P 4 N 10 X 3 with X = Cl, Br have been synthesized from mixtures of P 3 N 5 ,L i 3 N, LiX,L iPN 2 ,a nd Li 7 PN 4 at temperatures below 850 8C. b-Li 10 P 4 N 10 is the lowtemperature polymorph of a-Li 10 P 4 N 10 and crystallizes in the trigonal space group R3. It is made up of non-condensed [P 4 N 10 ] 10À T2 supertetrahedra, whicha re arrangedi ns phalerite-analogous packing. Li 13 P 4 N 10 X 3 (X = Cl, Br) crystallizes in the cubic space group Fm " 3m.B oth isomorphic compounds comprise adamantane-type [P 4 N 10 ] 10À ,L i + ions, and halides, which form octahedra. These octahedra build up af ace-centered cubic packing,w hose tetrahedral voids are occupied by the [P 4 N 10 ] 10À ions. The crystal structures have been elucidated from X-ray powder diffraction data and corroborated by EDX measurements, solid-state NMR, and FTIR spectroscopy.F urthermore,w eh ave examined the phase transition between a-a nd b-Li 10 P 4 N 10 .T oc onfirm the ionic character, the migration pathways of the Li + ions have been evaluated and the ion conductivity and its temperature dependence have been determined by impedance spectroscopy.X PS measurementsh aveb een carriedo ut to analyze the stability with respect to Li metal.

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Migration maps of Li+ cations in oxygen-containing compounds

Cited by 79 publications

References 4 publications

Modelling of Ion Transport in Solids with a General Bond Valence Based Force-Field

Modelling of Ion Transport in Solids with a General Bond Valence Based Force-Field

Ceramic and polymeric solid electrolytes for lithium-ion batteries

Li⁺ Ion Conductors with Adamantane‐Type Nitridophosphate Anions β‐Li₁₀P₄N₁₀ and Li₁₃P₄N₁₀X₃ with X=Cl, Br

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Migration maps of Li+ cations in oxygen-containing compounds

Cited by 79 publications

References 4 publications

Modelling of Ion Transport in Solids with a General Bond Valence Based Force-Field

Modelling of Ion Transport in Solids with a General Bond Valence Based Force-Field

Ceramic and polymeric solid electrolytes for lithium-ion batteries

Li+ Ion Conductors with Adamantane‐Type Nitridophosphate Anions β‐Li10P4N10 and Li13P4N10X3 with X=Cl, Br

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Li⁺ Ion Conductors with Adamantane‐Type Nitridophosphate Anions β‐Li₁₀P₄N₁₀ and Li₁₃P₄N₁₀X₃ with X=Cl, Br