Just another WordPress site - Ruhr-Universität Bochum

In this work, several lithium phosphate and thiophosphate materials are modeled to determine their optimized lattice structures, their total energies, and their electronic structures. Included in this study are materials characterized by isolated phosphate and thiophosphate groups – Li₃PS₄ and Li₃PO₄ and materials characterized by phosphate and thiophosphate dimers – Li₄P₂S₆ and Li₄P₂O6 and Li₄P₂S₇ and Li₄P₂O₇. In addition, the superionic conducting material Li₇P₃S₁₁ is also modeled as are recently discovered crystalline argyrodite materials Li₇PS₆ and Li₆PS₅Cl. A comparison of Li ion vacancy migration in Li₄P₂S₇ and Li₄P₂O₇ shows the migration energy barriers in the thiophosphate to be smaller (less than one-half) than in the phosphate.