Surface structures and crystal morphologies of LiFePO4: relevance to electrochemical behaviour

• DOI: 10.1039/b715935h
• Publication Date: 2008-01-31T11:20:30Z
• Authors: Craig A. J. Fisher; M. Saiful Islam
• Keywords: Morphology; Crystal (programming language)

Advanced simulation techniques are used to provide atomic-scale insight into the surface structures and crystal morphologies of lithium battery cathode material LiFePO4. Relaxed energies reported for 19 low index planes. The calculated equilibrium morphology takes on a rounded, isometric appearance, with {010}, {201}, {011}, {100} faces prominent. Almost all energy surfaces lithium-deficient relative bulk lattice, requiring Li vacancies at surface. growth exhibits {101} faces, an elongated hexagonal prism-like shape; this is more consistent experimentally observed LiFePO4 particles. exposure (010) in our significant since it normal most facile pathway ion conduction (along [010] channel), hence important reversible insertion/de-insertion ions. SEM images plate-like crystallites from hydrothermal synthesis also simulated by methods, exhibit large faces.