Atomic structure and mechanism of ionic conductivity of Li3.31Ge0.31P0.69O4 single crystals

Рабаданов, М. Х.; Pietraszko, A.; Kireev, V. V.; Ivanov-Schitz, A. K.; Simonov, V. I.

doi:10.1134/1.1612594

Cited by 8 publications

(36 citation statements)

References 3 publications

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“…[75] for the solid solution Li 4−x Ge 1−x P x S 4 , but we note that this structure is very similar to the orthorhombic Pnma structure reported for o-LGPO in Ref. [122] (Fig. 1a).…”

Section: B Supercells and Relaxed Structuressupporting

confidence: 87%

“…Li 4−x Ge 1−x P x O 4 with x = 0.67, whose structure, reported in Ref. [122], belongs to the same space group as γ-Li 3 PO 4 P nma, #62) and for which the moderate ionic conductivity of 1.8 × 10 −6 Scm −1 at 40 o C is reported in Ref. [123] (see also Refs.…”

Section: Introductionmentioning

confidence: 81%

“…For the orthorhombic structures we build a 100-atom (1 × 1 × 3) supercell from the unitary cell (orthorhombic Pnma) reported in Ref. [122] for o-LGPO (Fig. 1a), whereas for the tetragonal structures we use the 50-atom supercell already used in previous studies [96,124], starting from the crystallographic positions for the tetragonal cell (P 4 2 /nmc) of t-LGPS [78,80] (Fig.…”

Section: B Supercells and Relaxed Structuresmentioning

confidence: 99%

“…1a). We thus adapt the o-LGPO structure [122] to the thio-LISICON volume at x = 0.67 [75], to build the o-LGPS supercell. Furthermore, we use the volume ratio between the two orthorhombic cells [75,122] to determine the t-LGPO volume from the experimental t-LGPS volume [78,80].…”

Section: B Supercells and Relaxed Structuresmentioning

confidence: 99%

“…In the remainder of this paper we will refer to Li 10 GeP 2 S/O 12 in the tetragonal phase (reported in [78,80] for the sulfide material) as t-LGPS and t-LGPO respectively, and to Li 10 GeP 2 S/O 12 in the orthorhombic phase (reported in [75] for the sulfide and in [122] for the oxide material) as o-LGPS and o-LGPO respectively.…”

Section: Introductionmentioning

confidence: 99%

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Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases

Materzanini,

Kahle,

Marcolongo

et al. 2020

Preprint

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In this work we address Li-ion diffusion in thio-LISICON materials and in their oxide counterparts, exploring both the orthorhombic and tetragonal phases of Li 10 GeP 2 S 12 (LGPS) and Li 10 GeP 2 O 12 (LGPO) through extended Car-Parrinello molecular dynamics in the canonical and isobaric-isothermal ensemble. The (quasi-)orthorhombic and tetragonal phases are studied both for the oxide and for the sulfide, with the aim of comparing their conductivity with the same approach; out of these four case studies, tetragonal LGPO has not been reported and, while dynamically stable, it sits (0.04 Ha/formula unit) above orthorhombic LGPO. We calculate activation energies for diffusion of 0.18 eV and 0.23 eV for tetragonal and orthorhombic LGPS, and of 0.22 eV and 0.34 eV for tetragonal and orthorhombic LGPO. In line with experiments, we find orthorhombic LGPO orders of magnitude less conductive, at room temperature, than the two sulfide systems. However, this is not the case for tetragonal LGPO, which, although less stable than its orthorhombic allotrope, shows at room temperature a conductivity comparable to orthorhombic and tetragonalLGPS, and, if synthesized, could make a very attractive Li-ion conductor.

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“…[75] for the solid solution Li 4−x Ge 1−x P x S 4 , but we note that this structure is very similar to the orthorhombic Pnma structure reported for o-LGPO in Ref. [122] (Fig. 1a).…”

Section: B Supercells and Relaxed Structuressupporting

confidence: 87%

Section: Introductionmentioning

confidence: 81%

Section: B Supercells and Relaxed Structuresmentioning

confidence: 99%

Section: B Supercells and Relaxed Structuresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases

Materzanini,

Kahle,

Marcolongo

et al. 2020

Preprint

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Enhanced ionic conductivity of Li3.5Si0.5P0.5O4 with addition of lithium borate

Wang

Zhong

et al. 2015

Solid State Ionics

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Extending the Frontiers of Lithium-Ion Conducting Oxides: Development of Multicomponent Materials with γ-Li₃PO₄-Type Structures

et al. 2022

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Complex compositional control is typically required in developing ionic conductors to tune their lattice size and the number of carriers. Moreover, compositional complexity may affect their ion-conducting properties. Therefore, in this study, lithium superionic conductors (LISICONs) with γ-Li 3 PO 4 -type structures were developed in quasi-ternary (Li-M-M′-M″-O) systems to elucidate the multicomponent effects. Among the compounds examined, Li 3.68 (Ge 0.6 V 0.36 Ga 0.04 )O 4 in the Li 4 GeO 4 −Li 3 VO 4 − Li 5 GaO 4 ternary system exhibited the highest ionic conductivity (1.5 × 10 −4 S cm −1 ) at 298 K, with extremely low activation energy (∼0.26 eV). Moreover, the ternary systems showed a trend in which those with framework cations with larger ionic radii exhibited enhanced conductive properties. Additionally, the changes in ionic conductivity associated with the ionic radius were larger in ternary systems than those in binary systems. A significant decrease in activation energy, in particular, was observed using multicomponent systems. The formation of a multicomponent framework facilitated compositional and structural optimization, yielding enhanced ion-conducting properties, and advanced the order of optimal ionic conductivities of existing LISICON systems from 10 −5 to 10 −4 S cm −1 .

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Atomic structure and mechanism of ionic conductivity of Li3.31Ge0.31P0.69O4 single crystals

Cited by 8 publications

References 3 publications

Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases

Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases

Enhanced ionic conductivity of Li3.5Si0.5P0.5O4 with addition of lithium borate

Extending the Frontiers of Lithium-Ion Conducting Oxides: Development of Multicomponent Materials with γ-Li₃PO₄-Type Structures

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Atomic structure and mechanism of ionic conductivity of Li3.31Ge0.31P0.69O4 single crystals

Cited by 8 publications

References 3 publications

Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases

Electrolytes for Li-ion all-solid-state batteries: a first-principles comparative study of Li10GeP2O12 and Li10GeP2S12 in the LISICON and LGPS phases

Enhanced ionic conductivity of Li3.5Si0.5P0.5O4 with addition of lithium borate

Extending the Frontiers of Lithium-Ion Conducting Oxides: Development of Multicomponent Materials with γ-Li3PO4-Type Structures

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Extending the Frontiers of Lithium-Ion Conducting Oxides: Development of Multicomponent Materials with γ-Li₃PO₄-Type Structures