Abstract
In this work, we provide a structural and computational investigation of the Li2CoPO4F high-voltage cathode material by means of neutron powder diffraction (SG Pnma, a = 10.4528(2) A, b = 6.38667(10) A, c = 10.8764(2) A, RF = 0.0145), crystal chemistry approaches (Voronoi–Dirichlet partitioning and bond valence sums mapping), and density functional theory. The material reveals low energy barriers (0.12–0.43 eV) of Li hopping and a possible 3D channel system for Li-ion migration. It is found that only one Li per formula unit can be extracted within the potential stability window of the commercially available electrolytes. The interrelation between dimensionality, topology and energetics of Li-ion diffusion and peculiarities of the Li2CoPO4F crystal structure are discussed in detail.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
