Authors
Md Abdullah Al Muhit, C J Sturgill, Manish Kumar, Iva Milisavljevic, Mark D Smith, Scott T Misture, Christopher Sutton, Morgan Stefik, Hans-Conrad Zur Loye
Published in
Inorganic chemistry. Jun 18, 2026. Epub Jun 18, 2026.
Abstract
Wadsley-Roth (WR) materials are candidate anode materials for lithium-ion batteries due to their unique and open structure that often enables fast lithium diffusion. We report the synthesis and electrochemistry of a quaternary T[3 × 3] WR compound, Mo0.92TiTa8.08O25. This tetragonal (I4/m) compound was synthesized in single-crystal form and has lattice parameters of a = 15.7326(4), b = 15.7326(4), and c = 3.8206(10) Å and a unit cell volume of 945.65(5) Å3. For property measurements, bulk polycrystalline samples were prepared via the conventional solid-state synthesis route. The powder was used in lithium half-cells as an active material to evaluate its electrochemical properties. A reversible lithiation capacity of 846 mA h cm-3 was obtained at a current density of 0.1C. Lithium diffusion coefficients were measured using intermittent current interruption where the parabolic trends with lithiation extent were consistent with lithium ordering. The corresponding capacity-weighted average diffusivity of 4.78 × 10-19 m2 s-1 was 31× lower than the closely related T[3 × 3] VTa9O25, indicating hindered diffusion. Mo K edge EXAFS confirmed the T-type phase with a 4-fold Mo coordination (CN = 3.85), and Ta L3 XANES revealed less distortion of the (Ta/Ti)O6 octahedral sites when compared to the single-occupancy sites in VTa9O25. To explain this substantially slower diffusion observed in Mo0.92TiTa8.08O25, calculations revealed trapping of Li in sites near the tetrahedra due to large activation barriers and also identified a restrictive multistep Li hopping path for transition from horizontal to vertical window sites when near octahedral Ti. Overall, this work demonstrates that the chemical composition strongly influences Li diffusion in a variety of ways in WR compounds.
PMID:
42314018
Bibliographic data and abstract were imported from PubMed on 19 Jun 2026.
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