Superstructure and Correlated Na + Hopping in a Layered Mg-Substituted Sodium Manganate Battery Cathode are Driven by Local Electroneutrality

Bassey, Euan N.; Seymour, Ieuan D.; Bocarsly, Joshua D.; Keen, David A.; Pintacuda, Guido; Grey, Clare P.

doi:10.1021/acs.chemmater.3c02180

Title: Superstructure and Correlated Na ⁺ Hopping in a Layered Mg-Substituted Sodium Manganate Battery Cathode are Driven by Local Electroneutrality

Journal Article · 06 December 2023 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.3c02180 · OSTI ID:2228993

^[1];

^[2];

^[1];

^[3];

^[4];

^[1]

Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
Department of Materials, Imperial College London, South Kensington Campus, London SW7 2AZ, U.K.
ISIS Facility, STFC Rutherford Appleton Laboratory, Harwell Oxford Campus, Didcot OX11 0QX, U.K.
Centre de RMN à Très Hauts Champs, UMR 5082 (CNRS/Université Claude Bernard Lyon 1/Ecole Normale Supérieure de Lyon), University of Lyon, 69100 Villeurbanne, France

Not Available

View Journal Article

Cite

Export

Save

Research Organization:: United States Department of the Army, The Pentagon, VA (United States)

Sponsoring Organization:: Engineering Physical Sciences Research Council (EPSRC); Faraday Institution; Science and Technology Facilities Council (STFC); USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AI02-96CH10866

OSTI ID:: 2228993

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 24 Vol. 35; ISSN 0897-4756

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (90)

Sodium-Ion Batteries Slater, Michael D.; Kim, Donghan; Lee, Eungje Advanced Functional Materials, Vol. 23, Issue 8, p. 947-958 https://doi.org/10.1002/adfm.201200691	journal	May 2012
Sodium and Sodium-Ion Batteries: 50 Years of Research Delmas, Claude Advanced Energy Materials, Vol. 8, Issue 17 https://doi.org/10.1002/aenm.201703137	journal	February 2018
Anionic Redox Activity in a Newly Zn-Doped Sodium Layered Oxide P2-Na _2/3 Mn ₁₋ _y Zn _y O ₂ (0 < y < 0.23) Bai, Xue; Sathiya, Mariyappan; Mendoza-Sánchez, Beatriz Advanced Energy Materials, Vol. 8, Issue 32 https://doi.org/10.1002/aenm.201802379	journal	October 2018
Unravelling the Fast Alkali‐Ion Dynamics in Paramagnetic Battery Materials Combined with NMR and Deep‐Potential Molecular Dynamics Simulation Lin, Min; Liu, Xiangsi; Xiang, Yuxuan Angewandte Chemie International Edition, Vol. 60, Issue 22 https://doi.org/10.1002/anie.202102740	journal	April 2021
Quantum-mechanical condensed matter simulations with CRYSTAL Dovesi, Roberto; Erba, Alessandro; Orlando, Roberto Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 4 https://doi.org/10.1002/wcms.1360	journal	March 2018
Evolution structurale et proprietes physiques des phases AXMO2 (A = Na, K; M = Cr, Mn, Co) (x ⩽ 1) Fouassier, Claude; Delmas, Claude; Hagenmuller, Paul Materials Research Bulletin, Vol. 10, Issue 6 https://doi.org/10.1016/0025-5408(75)90166-X	journal	June 1975
Critical exponents for NMR and ESR linewidths in a two-dimensional antiferromagnet Richards, Peter M. Solid State Communications, Vol. 13, Issue 3 https://doi.org/10.1016/0038-1098(73)90585-1	journal	August 1973
EPR in 1-d and 2-d antiferromagnetic systems Anders, A. G.; Volotski, S. V. Journal of Magnetism and Magnetic Materials, Vol. 31-34 https://doi.org/10.1016/0304-8853(83)90847-8	journal	February 1983
Ultrasonic attenuation and ESR linewidth near magnetic critical points Kawasaki, K. Physics Letters A, Vol. 26, Issue 11 https://doi.org/10.1016/0375-9601(68)90536-7	journal	April 1968
Structural classification and properties of the layered oxides Delmas, C.; Fouassier, C.; Hagenmuller, P. Physica B+C, Vol. 99, Issue 1-4 https://doi.org/10.1016/0378-4363(80)90214-4	journal	January 1980
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
EPR monitoring of Mn 4+ distribution in Li 4 Mn 5 O 12 spinels Stoyanova, R.; Gorova, M.; Zhecheva, E. Journal of Physics and Chemistry of Solids, Vol. 61, Issue 4 https://doi.org/10.1016/S0022-3697(99)00245-0	journal	April 2000
Multi-frequency, high-field EPR as a powerful tool to accurately determine zero-field splitting in high-spin transition metal coordination complexes Krzystek, J.; Ozarowski, A.; Telser, J. Coordination Chemistry Reviews, Vol. 250, Issue 17-18 https://doi.org/10.1016/j.ccr.2006.03.016	journal	September 2006
Structural evolution and electrochemistry of the Mn-Rich P2– Na2/3Mn0.9Ti0.05Fe0.05O2 positive electrode material Stansby, Jennifer H.; Dose, Wesley M.; Sharma, Neeraj Electrochimica Acta, Vol. 341 https://doi.org/10.1016/j.electacta.2020.135978	journal	May 2020
EasySpin, a comprehensive software package for spectral simulation and analysis in EPR Stoll, Stefan; Schweiger, Arthur Journal of Magnetic Resonance, Vol. 178, Issue 1, p. 42-55 https://doi.org/10.1016/j.jmr.2005.08.013	journal	January 2006
Bulk O2 formation and Mg displacement explain O-redox in Na0.67Mn0.72Mg0.28O2 Boivin, Edouard; House, Robert A.; Pérez-Osorio, Miguel A. Joule, Vol. 5, Issue 5 https://doi.org/10.1016/j.joule.2021.04.006	journal	May 2021
Mantid—Data analysis and visualization package for neutron scattering and μ SR experiments Arnold, O.; Bilheux, J. C.; Borreguero, J. M. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 764 https://doi.org/10.1016/j.nima.2014.07.029	journal	November 2014
Paramagnetic NMR in solution and the solid state Pell, Andrew J.; Pintacuda, Guido; Grey, Clare P. Progress in Nuclear Magnetic Resonance Spectroscopy, Vol. 111 https://doi.org/10.1016/j.pnmrs.2018.05.001	journal	April 2019
Structural Origins of Voltage Hysteresis in the Na-Ion Cathode P2–Na_0.67[Mg_0.28Mn_0.72]O₂: A Combined Spectroscopic and Density Functional Theory Study Bassey, Euan N.; Reeves, Philip J.; Jones, Michael A. Chemistry of Materials, Vol. 33, Issue 13 https://doi.org/10.1021/acs.chemmater.1c00248	journal	June 2021
Cation Diffusion Facilitated by Antiphase Boundaries in Layered Intercalation Compounds Kaufman, Jonas L.; Van der Ven, Anton Chemistry of Materials, Vol. 34, Issue 4 https://doi.org/10.1021/acs.chemmater.1c04152	journal	February 2022
² H and ²⁷ Al Solid-State NMR Study of the Local Environments in Al-Doped 2-Line Ferrihydrite, Goethite, and Lepidocrocite Kim, Jongsik; Ilott, Andrew J.; Middlemiss, Derek S. Chemistry of Materials, Vol. 27, Issue 11 https://doi.org/10.1021/acs.chemmater.5b00856	journal	May 2015
Insights into the Nature and Evolution upon Electrochemical Cycling of Planar Defects in the β-NaMnO ₂ Na-Ion Battery Cathode: An NMR and First-Principles Density Functional Theory Approach Clément, Raphaële J.; Middlemiss, Derek S.; Seymour, Ieuan D. Chemistry of Materials, Vol. 28, Issue 22 https://doi.org/10.1021/acs.chemmater.6b03074	journal	November 2016
Evolution of Structure and Lithium Dynamics in LiNi _0.8 Mn _0.1 Co _0.1 O ₂ (NMC811) Cathodes during Electrochemical Cycling Märker, Katharina; Reeves, Philip J.; Xu, Chao Chemistry of Materials, Vol. 31, Issue 7 https://doi.org/10.1021/acs.chemmater.9b00140	journal	March 2019
What Triggers Oxygen Loss in Oxygen Redox Cathode Materials? House, Robert A.; Maitra, Urmimala; Jin, Liyu Chemistry of Materials, Vol. 31, Issue 9 https://doi.org/10.1021/acs.chemmater.9b00227	journal	April 2019
Rechargeable Alkali-Ion Battery Materials: Theory and Computation Van der Ven, Anton; Deng, Zhi; Banerjee, Swastika Chemical Reviews, Vol. 120, Issue 14 https://doi.org/10.1021/acs.chemrev.9b00601	journal	February 2020
Sample Dependence of Magnetism in the Next-Generation Cathode Material LiNi _0.8 Mn _0.1 Co _0.1 O ₂ Mukherjee, Paromita; Paddison, Joseph A. M.; Xu, Chao Inorganic Chemistry, Vol. 60, Issue 1 https://doi.org/10.1021/acs.inorgchem.0c02899	journal	December 2020
On Disrupting the Na ⁺ -Ion/Vacancy Ordering in P2-Type Sodium–Manganese–Nickel Oxide Cathodes for Na ⁺ -Ion Batteries Gutierrez, Arturo; Dose, Wesley M.; Borkiewicz, Olaf The Journal of Physical Chemistry C, Vol. 122, Issue 41 https://doi.org/10.1021/acs.jpcc.8b05537	journal	June 2018
⁶Li Magic-Angle Spinning (MAS) NMR Study of Electron Correlations, Magnetic Ordering, and Stability of Lithium Manganese(III) Oxides Lee, Young Joo; Grey, Clare P. Chemistry of Materials, Vol. 12, Issue 12 https://doi.org/10.1021/cm000469t	journal	November 2000
⁶ Li MAS NMR Studies of the Local Structure and Electrochemical Properties of Cr-doped Lithium Manganese and Lithium Cobalt Oxide Cathode Materials for Lithium-Ion Batteries Pan, Chanjuan; Lee, Young Joo; Ammundsen, Brett Chemistry of Materials, Vol. 14, Issue 5 https://doi.org/10.1021/cm011623u	journal	May 2002
Lithium and Vacancy Ordering in T ^# 2−Li _x CoO ₂ Derived from O2-Type LiCoO ₂ Shao-Horn, Y.; Weill, F.; Croguennec, L. Chemistry of Materials, Vol. 15, Issue 15 https://doi.org/10.1021/cm021816x	journal	June 2003
Density Functional Theory-Based Bond Pathway Decompositions of Hyperfine Shifts: Equipping Solid-State NMR to Characterize Atomic Environments in Paramagnetic Materials Middlemiss, Derek S.; Ilott, Andrew J.; Clément, Raphaële J. Chemistry of Materials, Vol. 25, Issue 9 https://doi.org/10.1021/cm400201t	journal	April 2013
High-Frequency Electron Paramagnetic Resonance Analysis of the Oxidation State and Local Structure of Ni and Mn Ions in Ni,Mn-Codoped LiCoO₂ Stoyanova, R.; Barra, A.-L.; Yoncheva, M. Inorganic Chemistry, Vol. 49, Issue 4, p. 1932-1941 https://doi.org/10.1021/ic902351u	journal	February 2010
Linking Local Environments and Hyperfine Shifts: A Combined Experimental and Theoretical ³¹ P and ⁷ Li Solid-State NMR Study of Paramagnetic Fe(III) Phosphates Kim, Jongsik; Middlemiss, Derek S.; Chernova, Natasha A. Journal of the American Chemical Society, Vol. 132, Issue 47 https://doi.org/10.1021/ja102678r	journal	December 2010
Spin-Transfer Pathways in Paramagnetic Lithium Transition-Metal Phosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopy and DFT Calculations Clément, Raphaële J.; Pell, Andrew J.; Middlemiss, Derek S. Journal of the American Chemical Society, Vol. 134, Issue 41 https://doi.org/10.1021/ja306876u	journal	October 2012
⁶ Li and ⁷ Li MAS NMR Studies of Lithium Manganate Cathode Materials Lee, Young Joo; Wang, Francis; Grey, Clare P. Journal of the American Chemical Society, Vol. 120, Issue 48 https://doi.org/10.1021/ja9817794	journal	December 1998
Lithium-Doping Stabilized High-Performance P2–Na _0.66 Li _0.18 Fe _0.12 Mn _0.7 O ₂ Cathode for Sodium Ion Batteries Yang, Lufeng; Li, Xiang; Liu, Jue Journal of the American Chemical Society, Vol. 141, Issue 16 https://doi.org/10.1021/jacs.9b01855	journal	April 2019
Determining the Lithium Local Environments in the Lithium Manganates LiZn _0.5 Mn _1.5 O ₄ and Li ₂ MnO ₃ by Analysis of the ⁶ Li MAS NMR Spinning Sideband Manifolds Lee, Young Joo; Grey, Clare P. The Journal of Physical Chemistry B, Vol. 106, Issue 14 https://doi.org/10.1021/jp013224s	journal	April 2002
Oxygen redox chemistry without excess alkali-metal ions in Na2/3[Mg0.28Mn0.72]O2 Maitra, Urmimala; House, Robert A.; Somerville, James W. Nature Chemistry, Vol. 10, Issue 3 https://doi.org/10.1038/nchem.2923	journal	January 2018
Direct visualization of the Jahn–Teller effect coupled to Na ordering in Na5/8MnO2 Li, Xin; Ma, Xiaohua; Su, Dong Nature Materials, Vol. 13, Issue 6 https://doi.org/10.1038/nmat3964	journal	May 2014
Computational understanding of Li-ion batteries Urban, Alexander; Seo, Dong-Hwa; Ceder, Gerbrand npj Computational Materials, Vol. 2, Issue 1 https://doi.org/10.1038/npjcompumats.2016.2	journal	March 2016
First-cycle voltage hysteresis in Li-rich 3d cathodes associated with molecular O2 trapped in the bulk House, Robert A.; Rees, Gregory J.; Pérez-Osorio, Miguel A. Nature Energy, Vol. 5, Issue 10 https://doi.org/10.1038/s41560-020-00697-2	journal	September 2020
Bulk fatigue induced by surface reconstruction in layered Ni-rich cathodes for Li-ion batteries Xu, Chao; Märker, Katharina; Lee, Juhan Nature Materials, Vol. 20, Issue 1 https://doi.org/10.1038/s41563-020-0767-8	journal	August 2020
Superstructure control of first-cycle voltage hysteresis in oxygen-redox cathodes House, Robert A.; Maitra, Urmimala; Pérez-Osorio, Miguel A. Nature, Vol. 577, Issue 7791 https://doi.org/10.1038/s41586-019-1854-3	journal	December 2019
A new layered triangular antiferromagnet Li ₄ FeSbO ₆ : spin order, field-induced transitions and anomalous critical behavior Zvereva, E. A.; Savelieva, O. A.; Titov, Ya. D. Dalton Trans., Vol. 42, Issue 5 https://doi.org/10.1039/C2DT31938A	journal	January 2013
Correlations between lithium local structure and electrochemistry of layered LiCo _1−2x Ni _x Mn _x O ₂ oxides: ⁷ Li MAS NMR and EPR studies Stoyanova, Radostina; Ivanova, Svetlana; Zhecheva, Ekaterina Phys. Chem. Chem. Phys., Vol. 16, Issue 6 https://doi.org/10.1039/C3CP54438A	journal	January 2014
Na _0.67 Mn _1−x Mg _x O ₂ (0 ≤ x ≤ 0.2): a high capacity cathode for sodium-ion batteries Billaud, Juliette; Singh, Gurpreet; Armstrong, A. Robert Energy Environ. Sci., Vol. 7, Issue 4 https://doi.org/10.1039/C4EE00465E	journal	January 2014
A new electrode material for rechargeable sodium batteries: P2-type Na _2/3 [Mg _0.28 Mn _0.72 ]O ₂ with anomalously high reversible capacity Yabuuchi, Naoaki; Hara, Ryo; Kubota, Kei J. Mater. Chem. A, Vol. 2, Issue 40 https://doi.org/10.1039/C4TA04351K	journal	January 2014
Structurally stable Mg-doped P2-Na _2/3 Mn _1−y Mg _y O ₂ sodium-ion battery cathodes with high rate performance: insights from electrochemical, NMR and diffraction studies Clément, Raphaële J.; Billaud, Juliette; Robert Armstrong, A. Energy & Environmental Science, Vol. 9, Issue 10 https://doi.org/10.1039/C6EE01750A	journal	January 2016
Direct evidence for high Na ⁺ mobility and high voltage structural processes in P2-Na _x [Li _y Ni _z Mn _1−y−z ]O ₂ (x, y, z ≤ 1) cathodes from solid-state NMR and DFT calculations Clément, R. J.; Xu, J.; Middlemiss, D. S. Journal of Materials Chemistry A, Vol. 5, Issue 8 https://doi.org/10.1039/C6TA09601H	journal	January 2017
Combined use of EPR and ²³ Na MAS NMR spectroscopy for assessing the properties of the mixed cobalt–nickel–manganese layers of P3-Na _y Co _1−2x Ni _x Mn _x O ₂ Kalapsazova, M.; Ivanova, S.; Kukeva, R. Phys. Chem. Chem. Phys., Vol. 19, Issue 39 https://doi.org/10.1039/C7CP04849A	journal	January 2017
High voltage structural evolution and enhanced Na-ion diffusion in P2-Na _2/3 Ni _1/3−x Mg _x Mn _2/3 O ₂ (0 ≤ x ≤ 0.2) cathodes from diffraction, electrochemical and ab initio studies Tapia-Ruiz, Nuria; Dose, Wesley M.; Sharma, Neeraj Energy & Environmental Science, Vol. 11, Issue 6 https://doi.org/10.1039/C7EE02995K	journal	January 2018
A novel P3-type Na _2/3 Mg _1/3 Mn _2/3 O ₂ as high capacity sodium-ion cathode using reversible oxygen redox Song, Bohang; Hu, Enyuan; Liu, Jue Journal of Materials Chemistry A, Vol. 7, Issue 4 https://doi.org/10.1039/C8TA09422E	journal	January 2019
Short-range ordering in a battery electrode, the ‘cation-disordered’ rocksalt Li 1.25 Nb 0.25 Mn 0.5 O 2 Jones, Michael A.; Reeves, Philip J.; Seymour, Ieuan D. Chemical Communications, Vol. 55, Issue 61 https://doi.org/10.1039/C9CC04250D	journal	January 2019
Na-ion batteries, recent advances and present challenges to become low cost energy storage systems Palomares, Verónica; Serras, Paula; Villaluenga, Irune Energy & Environmental Science, Vol. 5, Issue 3 https://doi.org/10.1039/c2ee02781j	journal	January 2012
Update on Na-based battery materials. A growing research path Palomares, Verónica; Casas-Cabanas, Montse; Castillo-Martínez, Elizabeth Energy & Environmental Science, Vol. 6, Issue 8 https://doi.org/10.1039/c3ee41031e	journal	January 2013
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Reaction Rates by Nuclear Magnetic Resonance McConnell, Harden M. The Journal of Chemical Physics, Vol. 28, Issue 3 https://doi.org/10.1063/1.1744152	journal	March 1958
A comparative study of the properties of polar and nonpolar solvent/solute/polystyrene solutions in microwave fields via molecular dynamics Purdue, Mark J.; MacElroy, J. M. D.; O’Shea, D. F. The Journal of Chemical Physics, Vol. 125, Issue 11 https://doi.org/10.1063/1.2353112	journal	September 2006
An investigation of the sodium patterning in NaxCoO2 (0.5⩽x⩽1) by density functional theory methods Meng, Ying S.; Hinuma, Yoyo; Ceder, Gerbrand The Journal of Chemical Physics, Vol. 128, Issue 10 https://doi.org/10.1063/1.2839292	journal	March 2008
Beamline I11 at Diamond: A new instrument for high resolution powder diffraction Thompson, S. P.; Parker, J. E.; Potter, J. Review of Scientific Instruments, Vol. 80, Issue 7 https://doi.org/10.1063/1.3167217	journal	July 2009
Density‐functional thermochemistry. III. The role of exact exchange Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652 https://doi.org/10.1063/1.464913	journal	April 1993
Scientific Reviews: GEM: The General Materials Diffractometer at ISIS-Multibank Capabilities for Studying Crystalline and Disordered Materials Day, P.; Enderby, J.; Williams, W. Neutron News, Vol. 15, Issue 1 https://doi.org/10.1080/00323910490970564	journal	January 2004
Neutron scattering lengths and cross sections Sears, Varley F. Neutron News, Vol. 3, Issue 3 https://doi.org/10.1080/10448639208218770	journal	January 1992
Theory of Antiferromagnetic Resonance Kittel, C. Physical Review, Vol. 82, Issue 4 https://doi.org/10.1103/PhysRev.82.565	journal	May 1951
Theory of Antiferromagnetic Resonance Keffer, F.; Kittel, C. Physical Review, Vol. 85, Issue 2 https://doi.org/10.1103/PhysRev.85.329	journal	January 1952
Vacancy Ordering in O 3 -Type Layered Metal Oxide Sodium-Ion Battery Cathodes Toumar, Alexandra J.; Ong, Shyue Ping; Richards, William Davidson Physical Review Applied, Vol. 4, Issue 6 https://doi.org/10.1103/PhysRevApplied.4.064002	journal	December 2015
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Lee, Chengteh; Yang, Weitao; Parr, Robert G. Physical Review B, Vol. 37, Issue 2 https://doi.org/10.1103/PhysRevB.37.785	journal	January 1988
Band theory and Mott insulators: Hubbard U instead of Stoner I Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K. Physical Review B, Vol. 44, Issue 3, p. 943-954 https://doi.org/10.1103/PhysRevB.44.943	journal	July 1991
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Density-functional theory and NiO photoemission spectra Anisimov, V. I.; Solovyev, I. V.; Korotin, M. A. Physical Review B, Vol. 48, Issue 23 https://doi.org/10.1103/PhysRevB.48.16929	journal	December 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
First-principles prediction of redox potentials in transition-metal compounds with LDA + U Zhou, F.; Cococcioni, M.; Marianetti, C. A. Physical Review B, Vol. 70, Issue 23 https://doi.org/10.1103/PhysRevB.70.235121	journal	December 2004
Temperature-concentration phase diagram of P 2 -Na x CoO 2 from first-principles calculations Hinuma, Yoyo; Meng, Ying S.; Ceder, Gerbrand Physical Review B, Vol. 77, Issue 22 https://doi.org/10.1103/PhysRevB.77.224111	journal	June 2008
Ultrafast structural dynamics of VO 2 Lysenko, Sergiy; Kumar, Nardeep; Rúa, Armando Physical Review B, Vol. 96, Issue 7 https://doi.org/10.1103/PhysRevB.96.075128	journal	August 2017
Probing cooperative liquid dynamics with the mean square displacement Buchenau, U.; Zorn, R.; Ramos, M. A. Physical Review E, Vol. 90, Issue 4 https://doi.org/10.1103/PhysRevE.90.042312	journal	October 2014
A comparison of various commonly used correlation functions for describing total scattering Keen, David A. Journal of Applied Crystallography, Vol. 34, Issue 2 https://doi.org/10.1107/S0021889800019993	journal	April 2001
ISODISPLACE : a web-based tool for exploring structural distortions Campbell, Branton J.; Stokes, Harold T.; Tanner, David E. Journal of Applied Crystallography, Vol. 39, Issue 4 https://doi.org/10.1107/S0021889806014075	journal	July 2006
A profile refinement method for nuclear and magnetic structures Rietveld, H. M. Journal of Applied Crystallography, Vol. 2, Issue 2, p. 65-71 https://doi.org/10.1107/S0021889869006558	journal	June 1969
Line profiles of neutron powder-diffraction peaks for structure refinement Rietveld, H. M. Acta Crystallographica, Vol. 22, Issue 1 https://doi.org/10.1107/S0365110X67000234	journal	January 1967
High-performance X-ray detectors for the new powder diffraction beamline I11 at Diamond Tartoni, Nicola; Thompson, Stephen P.; Tang, Chiu C. Journal of Synchrotron Radiation, Vol. 15, Issue 1 https://doi.org/10.1107/S0909049507046250	journal	December 2007
TOPAS and TOPAS-Academic : an optimization program integrating computer algebra and crystallographic objects written in C++ Coelho, Alan A. Journal of Applied Crystallography, Vol. 51, Issue 1 https://doi.org/10.1107/S1600576718000183	journal	February 2018
Anomalous Spin Relaxation near the Magnetic Transition Kawasaki, Kyozi Progress of Theoretical Physics, Vol. 39, Issue 2 https://doi.org/10.1143/PTP.39.285	journal	February 1968
Electrochemical and In Situ X‐Ray Diffraction Studies of Lithium Intercalation in Li_xCoO₂ Reimers, Jan N.; Dahn, J. R. Journal of The Electrochemical Society, Vol. 139, Issue 8, p. 2091-2097 https://doi.org/10.1149/1.2221184	journal	January 1992
Review—Manganese-Based P2-Type Transition Metal Oxides as Sodium-Ion Battery Cathode Materials Clément, Raphaële J.; Bruce, Peter G.; Grey, Clare P. Journal of The Electrochemical Society, Vol. 162, Issue 14 https://doi.org/10.1149/2.0201514jes	journal	January 2015
Will Sodium Layered Oxides Ever Be Competitive for Sodium Ion Battery Applications? Mariyappan, Sathiya; Wang, Qing; Tarascon, Jean Marie Journal of The Electrochemical Society, Vol. 165, Issue 16 https://doi.org/10.1149/2.0201816jes	journal	January 2018
Magnetic Properties of A2Ni2TeO6 (A = K, Li): Zigzag Order in the Honeycomb Layers of Ni2+ Ions Induced by First and Third Nearest-Neighbor Spin Exchanges Vasilchikova, Tatyana; Vasiliev, Alexander; Evstigneeva, Maria Materials, Vol. 15, Issue 7 https://doi.org/10.3390/ma15072563	journal	March 2022

Similar Records

High-Entropy and Superstructure-Stabilized Layered Oxide Cathodes for Sodium-Ion Batteries

Journal Article · 2022 · Advanced Energy Materials · OSTI ID:1889148

Yao, Libing; Zou, Peichao; Wang, Chunyang; +7 more

Tuning P2-Structured Cathode Material by Na-Site Mg Substitution for Na-Ion Batteries

Journal Article · 2018 · Journal of the American Chemical Society · OSTI ID:1488528

Wang, Qin-Chao; Meng, Jing-Ke; Yue, Xin-Yang; +9 more

Tuning P2-Structured Cathode Material by Na-Site Mg Substitution for Na-Ion Batteries

Journal Article · 2018 · Journal of the American Chemical Society · OSTI ID:1491199

Wang, Qin-Chao; Meng, Jing-Ke; Yue, Xin-Yang; +9 more

Related Subjects

36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chemistry
Materials Science

Title: Superstructure and Correlated Na + Hopping in a Layered Mg-Substituted Sodium Manganate Battery Cathode are Driven by Local Electroneutrality

Citation Formats

References (90)

Similar Records

Related Subjects

Title: Superstructure and Correlated Na ⁺ Hopping in a Layered Mg-Substituted Sodium Manganate Battery Cathode are Driven by Local Electroneutrality