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Genreith-Schriever, Annalena R., Coates, Chloe S., Märker, Katharina, Seymour, Ieuan D., Bassey, Euan N., Grey, Clare P. (2024) Probing Jahn–Teller Distortions and Antisite Defects in LiNiO2 with 7Li NMR Spectroscopy and Density Functional Theory. Chemistry of Materials, 36 (9) 4226-4239 doi:10.1021/acs.chemmater.3c03103

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Reference TypeJournal (article/letter/editorial)
TitleProbing Jahn–Teller Distortions and Antisite Defects in LiNiO2 with 7Li NMR Spectroscopy and Density Functional Theory
JournalChemistry of Materials
AuthorsGenreith-Schriever, Annalena R.Author
Coates, Chloe S.Author
Märker, KatharinaAuthor
Seymour, Ieuan D.Author
Bassey, Euan N.Author
Grey, Clare P.Author
Year2024 (May 14)Volume36
Issue9
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.chemmater.3c03103Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID17388027Long-form Identifiermindat:1:5:17388027:4
GUID0
Full ReferenceGenreith-Schriever, Annalena R., Coates, Chloe S., Märker, Katharina, Seymour, Ieuan D., Bassey, Euan N., Grey, Clare P. (2024) Probing Jahn–Teller Distortions and Antisite Defects in LiNiO2 with 7Li NMR Spectroscopy and Density Functional Theory. Chemistry of Materials, 36 (9) 4226-4239 doi:10.1021/acs.chemmater.3c03103
Plain TextGenreith-Schriever, Annalena R., Coates, Chloe S., Märker, Katharina, Seymour, Ieuan D., Bassey, Euan N., Grey, Clare P. (2024) Probing Jahn–Teller Distortions and Antisite Defects in LiNiO2 with 7Li NMR Spectroscopy and Density Functional Theory. Chemistry of Materials, 36 (9) 4226-4239 doi:10.1021/acs.chemmater.3c03103
In(2024, May) Chemistry of Materials Vol. 36 (9) American Chemical Society (ACS)

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Genreith-Schriever, Annalena R., Alexiu, Alexandra, Phillips, George S., Coates, Chloe S., Nagle-Cocco, Liam A. V., Bocarsly, Joshua D., Sayed, Farheen N., Dutton, Siân E., Grey, Clare P. (2024) Jahn–Teller Distortions and Phase Transitions in LiNiO2: Insights from Ab Initio Molecular Dynamics and Variable-Temperature X-ray Diffraction. Chemistry of Materials, 36 (5) 2289-2303 doi:10.1021/acs.chemmater.3c02413
Bassey, Euan N., Reeves, Philip J., Jones, Michael A., Lee, Jeongjae, Seymour, Ieuan D., Cibin, Giannantonio, Grey, Clare P. (2021) Structural Origins of Voltage Hysteresis in the Na-Ion Cathode P2–Na0.67[Mg0.28Mn0.72]O2: A Combined Spectroscopic and Density Functional Theory Study. Chemistry of Materials, 33 (13) 4890-4906 doi:10.1021/acs.chemmater.1c00248
Bassey, Euan N., Reeves, Philip J., Seymour, Ieuan D., Grey, Clare P. (2022) 17O NMR Spectroscopy in Lithium-Ion Battery Cathode Materials: Challenges and Interpretation. Journal of the American Chemical Society, 144 (41) 18714-18729 doi:10.1021/jacs.2c02927
Reeves, Philip J., Seymour, Ieuan D., Griffith, Kent J., Grey, Clare P. (2019) Characterizing the Structure and Phase Transition of Li2RuO3 Using Variable-Temperature 17O and 7Li NMR Spectroscopy. Chemistry of Materials, 31. 2814-2821 doi:10.1021/acs.chemmater.8b05178
Bassey, Euan N., Seymour, Ieuan D., Bocarsly, Joshua D., Keen, David A., Pintacuda, Guido, Grey, Clare P. (2023) Superstructure and Correlated Na+ Hopping in a Layered Mg-Substituted Sodium Manganate Battery Cathode are Driven by Local Electroneutrality. Chemistry of Materials, 35 (24) 10564-10583 doi:10.1021/acs.chemmater.3c02180
Clément, Raphaële J., Middlemiss, Derek S., Seymour, Ieuan D., Ilott, Andrew J., Grey, Clare P. (2016) Insights into the Nature and Evolution upon Electrochemical Cycling of Planar Defects in the β-NaMnO2 Na-Ion Battery Cathode: An NMR and First-Principles Density Functional Theory Approach. Chemistry of Materials, 28. 8228-8239 doi:10.1021/acs.chemmater.6b03074
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Ruff, Zachary, Coates, Chloe S., Märker, Katharina, Mahadevegowda, Amoghavarsha, Xu, Chao, Penrod, Megan E., Ducati, Caterina, Grey, Clare P. (2023) O3 to O1 Phase Transitions in Highly Delithiated NMC811 at Elevated Temperatures. Chemistry of Materials, 35 (13) 4979-4987 doi:10.1021/acs.chemmater.3c00307
Seymour, Ieuan D., Chakraborty, Sudip, Middlemiss, Derek S., Wales, David J., Grey, Clare P. (2015) Mapping Structural Changes in Electrode Materials: Application of the Hybrid Eigenvector-Following Density Functional Theory (DFT) Method to Layered Li0.5MnO2. Chemistry of Materials, 27. 5550-5561 doi:10.1021/acs.chemmater.5b01674
Nagle-Cocco, Liam A V; Steele, James M A; Deng, Shiyu; Zhang, Xiaotian; Daisenberger, Dominik; Genreith-Schriever, Annalena R; Saxena, Siddharth S; Grey, Clare P; Dutton, Siân E (2025) Dome-like pressure-temperature phase diagram of the cooperative Jahn–Teller distortion in NaNiO2. Journal of Physics: Condensed Matter, 37 (20). doi:10.1088/1361-648x/adcb0e
Pigliapochi, Roberta, Seymour, Ieuan D., Merlet, Céline, Pell, Andrew J., Murphy, Denissa T., Schmid, Siegbert, Grey, Clare P. (2018) Structural Characterization of the Li-Ion Battery Cathode Materials LiTixMn2–xO4 (0.2 ≤ x ≤ 1.5): A Combined Experimental 7Li NMR and First-Principles Study. Chemistry of Materials, 30. 817-829 doi:10.1021/acs.chemmater.7b04314
 
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