Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry

A Vasylenko, J Gamon, BB Duff, VV Gusev… - Nature …, 2021 - nature.com
The selection of the elements to combine delimits the possible outcomes of synthetic
chemistry because it determines the range of compositions and structures, and thus …

New insights into Li-argyrodite solid-state electrolytes based on doping strategies

D Wang, H Shi, S Wang, X Wu, W Jiang, S Liang… - Coordination Chemistry …, 2024 - Elsevier
Sulfide solid-state electrolytes (SSEs), as the most important component of all-solid-state
batteries (ASSBs), have a profound impact on their performance. Among the many sulfide …

Annealing‐Free Thioantimonate Argyrodites with High Li‐Ion Conductivity and Low Elastic Modulus

WD Jung, JS Kim, YJ Kim, H Jeong… - Advanced Functional …, 2023 - Wiley Online Library
Although Li‐ion superconducting sulfides have been developed as solid electrolytes (SEs)
in all‐solid‐state batteries, their high deformability, which is inherently beneficial for room …

How crystal structure and microstructure can influence the sodium-ion conductivity in halide perovskites

XM de Irujo-Labalde, T Zhao, B Samanta… - Journal of Materials …, 2024 - pubs.rsc.org
The perovskite crystal structure with nominal composition ABX3 offers a very flexible
framework for sodium halide ionic conductors, an aspect not well defined in the current …

Cation Disorder and Large Tetragonal Supercell Ordering in the Li-Rich Argyrodite Li7Zn0.5SiS6

BT Leube, CM Collins, LM Daniels, BB Duff… - Chemistry of …, 2022 - ACS Publications
A tetragonal argyrodite with> 7 mobile cations, Li7Zn0. 5SiS6, is experimentally realized for
the first time through solid state synthesis and exploration of the Li–Zn–Si–S phase diagram …

DFT Modelling of Li6SiO4Cl2 Electrolyte Material for Li-Ion Batteries

N Kuganathan - Batteries, 2022 - mdpi.com
There is significant interest in finding a promising lithium-containing oxide that can act as a
solid electrolyte in a rechargeable lithium-ion battery. Li6SiO4Cl2 is a candidate electrolyte …

Statistically derived proxy potentials accelerate geometry optimization of crystal structures

D Antypov, CM Collins, A Vasylenko… - …, 2024 - Wiley Online Library
The crystal structures of known materials contain the information about the interatomic
interactions that produced these stable compounds. Similar to the use of reported protein …

Li diffusion in oxygen–chlorine mixed anion borosilicate glasses using a machine-learning simulation

S Urata, N Kayaba - The Journal of Chemical Physics, 2024 - pubs.aip.org
Lithium-ion conducting borate glasses are suitable for solid-state batteries as an interfacial
material between a crystalline electrolyte and an electrode, thanks to their superior …

Control of Ionic Conductivity by Lithium Distribution in Cubic Oxide Argyrodites Li6+xP1–xSixO5Cl

A Morscher, BB Duff, G Han, LM Daniels… - Journal of the …, 2022 - ACS Publications
Argyrodite is a key structure type for ion-transporting materials. Oxide argyrodites are largely
unexplored despite sulfide argyrodites being a leading family of solid-state lithium-ion …

Aliovalent doping response and impact on ionic conductivity in the antiperovskite solid electrolyte Li3OCl

A Squires, JM Dean, BJ Morgan - 2021 - chemrxiv.org
Aliovalent doping of solid electrolytes with the intention of increase the concentration of
charge carrying mobile defects is a common strategy for enhancing their ionic conductivities …