Materials with diamond-like structure possess large cavity sites for excess lithium ions, making them have good lithium-ion transport properties. In this work, first-principles calculations are applied to study the structur. ••Lithium-rich diamond-like materials possessing hcp anionic structure have s. All solid state lithium batteries (ASSLBs) become one kind of promising next-generation batteries to replace traditional lithium-ion batteries (LIBs) because of their non-flammable, h. 2.1. Model buildingICSD-419595 Li2ZnSnS4 was chosen as the basic model, then topology analysis was applied to get all sites that could accommodate lit. 3.1. Analysis of crystal structure and phase stabilityThe spatial topology of the material is an important factor affecting lithium-ion transport, and th. Based on the results from first principles calculations, four potential solid electrolytes with hcp anionic sublattice structures Li15Zn0.5Ge4S16, Li15Zn0.5Ge4Se16, Li15Zn0.5Sn4Se.
