Griffith, Kent J.Seymour, Ieuan D.Hope, Michael A.Butala, Megan M.Lamontagne, Leo K.Preefer, Molleigh B.Koçer, Can P.Henkelman, GraemeMorris, Andrew J.Cliffe, Matthew J.Dutton, Siân E.Grey, Clare P.2024-04-162024-04-162019-10-23Griffith, K J, Seymour, I D, Hope, M A, Butala, M M, Lamontagne, L K, Preefer, M B, Koçer, C P, Henkelman, G, Morris, A J, Cliffe, M J, Dutton, S E & Grey, C P 2019, 'Ionic and Electronic Conduction in TiNb 2 O 7', Journal of the American Chemical Society, vol. 141, no. 42, pp. 16706-16725. https://doi.org/10.1021/jacs.9b066690002-7863ORCID: /0000-0002-9550-9971/work/168097954https://hdl.handle.net/2164/23259Funding Information: K.J.G. thanks the Winston Churchill Foundation of the United States, the Herchel Smith Scholarship, and the EPSRC (EP/M009521/1) for funding. M.A.H. acknowledges support from the Oppenheimer Foundation. A.J.M. acknowledges support from the EPSRC (EP/P003532/1). Via our membership of the UK’s HEC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202, EP/R029431), this work used the ARCHER UK National Computing Service. M.J.C. thanks Sidney Sussex College, University of Cambridge, for financial support. K.J.G. thanks Dr. John Griffin, University of Lancaster, for discussions of homonuclear and heteronuclear dipolar coupling; Professor Ram Seshadri, University of California, Santa Barbara, for experimental advice; and Charles Creissen, University of Cambridge, for assistance with diffuse reflectance spectroscopy. I.D.S. thanks Professor David J. Wales and Dr. Roberta Pigliapochi, University of Cambridge, for discussions on transition-state energetics. S.E.D. and C.P.K. acknowledge funding from the Winton Programme for the Physics of Sustainability. Magnetic measurements were carried out on the Advanced Materials Characterisation Suite funded by EPSRC Strategic Equipment Grant EP/M000524/1.206557219engChemical structureElectrodesElectronic structureLithiationLithiumTP Chemical technologyCatalysisGeneral ChemistryBiochemistryColloid and Surface ChemistryEngineering and Physical Sciences Research Council (EPSRC)EP/M009521/1EP/P003532/1EP/L000202EP/R029431EP/M000524/1Supplementary InformationThe Supporting Information is available free of charge on theACS Publications websiteat DOI:10.1021/jacs.9b06669.TPJournal article10.1021/jacs.9b06669http://www.scopus.com/inward/record.url?scp=85073680618&partnerID=8YFLogxK14142