Li+ intercalation in isostructural Li2VO3 and Li2VO2F with O2− and mixed O2−/F− anions
Literature Information
Shuhua Ren, Alexander A. Guda, Viktor Shapovalov
Mixed-anion materials for Li-ion batteries have been attracting attention in view of their tunable electrochemical properties. Herein, we compare two isostructural (Fmm) model intercalation materials Li2VO3 and Li2VO2F with O2− and mixed O2−/F− anions, respectively. Synchrotron X-ray diffraction and pair distribution function data confirm large structural similarity over long-range and at the atomic scale for these materials. However, they show distinct electrochemical properties and kinetic behaviour arising from the different anion environments and the consequent difference in cationic electrostatic repulsion. In comparison with Li2VO3 with an active V4+/5+ redox reaction, the material Li2VO2F with oxofluoro anions and the partial activity of V3+/5+ redox reaction favor higher theoretical capacity (460 mA h g−1vs. 230 mA h g−1), higher voltage (2.5 V vs. 2.2 V), lower polarization (0.1 V vs. 0.3 V) and faster Li+ chemical diffusion (∼10−9 cm2 s−1vs. ∼10−11 cm2 s−1). This work not only provides insights into the understanding of anion chemistry, but also suggests the rational design of new mixed-anion battery materials.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














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