Crystal Structures and Phase Stability of the Li₂S-P₂S₅ System from First Principles.

ABSTRACT: The Li₂S-P₂S₅ pseudo-binary system has been a valuable source of promising superionic conductors, with α-Li₃PS₄, β-Li₃PS₄, HT-Li₇PS₆, and Li₇P₃S₁₁ having excellent room-temperature Li-ion conductivity >0.1 mS/cm. The metastability of these phases at ambient temperature motivates a study to quantify their thermodynamic accessibility. Through calculating the electronic, configurational, and vibrational sources of free energy from first principles, a phase diagram of the crystalline Li₂S-P₂S₅ space is constructed. New ground-state orderings are proposed for α-Li₃PS₄, HT-Li₇PS₆, LT-Li

SUBMITTER: Kam RL 

PROVIDER: S-EPMC10653090 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature