Lithium and sodium superionic conductors
Presented are new, earth-abundant lithium superionic conductors, Li3Y(PS4)2 and L15PS4Cl2, that emerged from a comprehensive screening of the Li—P—S and Li—M—P—S chemical spaces. Both candidates are derived from the relatively unexplored quaternary silver thiophosphates. One key enabler of this discovery is the development of a first-of-its-kind high-throughput first principles screening approach that can exclude candidates unlikely to satisfy the stringent Li+ conductivity requirements using a minimum of computational resources. Both candidates are predicted to be synthesizable, and are electronically insulating. Systems and methods according to present principles enable new, all-solid-state rechargeable lithium-ion batteries.
- Research Organization:
- University of California, Oakland, CA (United States)
- Sponsoring Organization:
- USDOE; National Science Foundation (NSF)
- DOE Contract Number:
- SC0012118
- Assignee:
- THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (Oakland, CA)
- Patent Number(s):
- 11,201,349
- Application Number:
- 16/346,144
- OSTI ID:
- 1860173
- Country of Publication:
- United States
- Language:
- English
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Li 3 Y(PS 4 ) 2 and Li 5 PS 4 Cl 2 : New Lithium Superionic Conductors Predicted from Silver Thiophosphates using Efficiently Tiered Ab Initio Molecular Dynamics Simulations