Finding the Right Blend: Interplay Between Structure and Sodium Ion Conductivity in the System Na5 AlS4 -Na4 SiS4

Frontiers in Chemistry
Sascha HarmBettina V Lotsch

Abstract

The rational design of high performance sodium solid electrolytes is one of the key challenges in modern battery research. In this work, we identify new sodium ion conductors in the substitution series Na5-x Al1-x Si x S4 (0 ≤ x ≤ 1), which are entirely based on earth-abundant elements. These compounds exhibit conductivities ranging from 1.64 · 10-7 for Na4SiS4 to 2.04 · 10-5 for Na8.5(AlS4)0.5(SiS4)1.5 (x = 0.75). We determined the crystal structures of the Na+-ion conductors Na4SiS4 as well as hitherto unknown Na5AlS4 and Na9(AlS4)(SiS4). Na+-ion conduction pathways were calculated by bond valence energy landscape (BVEL) calculations for all new structures highlighting the influence of the local coordination symmetry of sodium ions on the energy landscape within this family. Our findings show that the interplay of charge carrier concentration and low site symmetry of sodium ions can enhance the conductivity by several orders of magnitude.

References

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Citations

May 8, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Srikanth BalijapellyAmitava Choudhury
Dec 1, 2020·Inorganic Chemistry·Tassilo M F RestleThomas F Fässler
Oct 12, 2021·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·Brandon C WoodNicole Adelstein

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Methods Mentioned

BETA
X-Ray
Nuclear
NMR
differential scanning

Software Mentioned

etzsch Proteus
3D
BVEL
SADABS
ruker Apex
SHELXS97
RelaxIS3
bvsmapper
opas Academic
SHELXL97

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