Polymorphism in Weberite Na 2 Fe 2 F 7 and its Effects on Electrochemical Properties as a Na-Ion Cathode

Foley, Emily E.; Wu, Vincent C.; Jin, Wen; Cui, Wei; Yoshida, Eric; Manche, Alexis; Clément, Raphaële J.

doi:10.1021/acs.chemmater.3c00233

Title: Polymorphism in Weberite Na ₂ Fe ₂ F ₇ and its Effects on Electrochemical Properties as a Na-Ion Cathode

Journal Article · Tue Apr 25 00:00:00 EDT 2023 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.3c00233· OSTI ID:1971403

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Materials Department, University of California Santa Barbara, Santa Barbara, California 93106, United States, Materials Research Laboratory, University of California Santa Barbara, Santa Barbara, California 93106, United States
Materials Research Laboratory, University of California Santa Barbara, Santa Barbara, California 93106, United States, Chemical Engineering Department, University of California Santa Barbara, Santa Barbara, California 93106, United States
Materials Research Laboratory, University of California Santa Barbara, Santa Barbara, California 93106, United States, Physics Department, University of California Santa Barbara, Santa Barbara, California 93106, United States
Materials Department, University of California Santa Barbara, Santa Barbara, California 93106, United States

Weberite-type sodium transition metal fluorides (Na₂M²⁺M'³⁺F₇) have emerged as potential high-performance sodium intercalation cathodes, with predicted energy densities in the 600–800 W h/kg range and fast Na-ion transport. One of the few weberites that have been electrochemically tested is Na₂Fe₂F₇, yet inconsistencies in its reported structure and electrochemical properties have hampered the establishment of clear structure– property relationships. In this study, we reconcile structural characteristics and electrochemical behavior using a combined experimental–computational approach. First-principles calculations reveal the inherent metastability of weberite-type phases, the close energetics of several Na₂Fe₂F₇ weberite polymorphs, and their predicted (de)intercalation behavior. We find that the asprepared Na₂Fe₂F₇ samples inevitably contain a mixture of polymorphs, with local probes such as solid-state nuclear magnetic resonance (NMR) and Mossbauer spectroscopy providing unique insights into the distribution of Na and Fe local environments. Polymorphic Na₂Fe₂F₇ exhibits a respectable initial capacity yet steady capacity fade, a consequence of the transformation of the Na₂Fe₂F₇ weberite phases to the more stable perovskite-type NaFeF₃ phase upon cycling, as revealed by ex situ synchrotron X-ray diffraction and solid-state NMR. Overall, these findings highlight the need for greater control over weberite polymorphism and phase stability through compositional tuning and synthesis optimization.

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Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); NSF Graduate Research Fellowship Program

Grant/Contract Number:: AC02-06CH11357; DGE 1650114

OSTI ID:: 1971403

Alternate ID(s):: OSTI ID: 1972932

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Vol. 35 Journal Issue: 9; ISSN 0897-4756

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (80)

Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Fast Na+-ion transport in skeleton structures Goodenough, J. B.; Hong, H. Y-P.; Kafalas, J. A. Materials Research Bulletin, Vol. 11, Issue 2 https://doi.org/10.1016/0025-5408(76)90077-5	journal	February 1976
Structural relations between weberite and zirconolite polytypes—refinements of doped 3T and 4M Ca2Ta2O7 and 3T CaZrTi2O7 Grey, I. E.; Mumme, W. G.; Ness, T. J. Journal of Solid State Chemistry, Vol. 174, Issue 2 https://doi.org/10.1016/S0022-4596(03)00222-6	journal	September 2003
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
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
A solid-state hybrid density functional theory study of Prussian blue analogues and related chlorides at pressure Middlemiss, Derek S.; Lawton, Lorreta M.; Wilson, Chick C. Journal of Physics: Condensed Matter, Vol. 20, Issue 33 https://doi.org/10.1088/0953-8984/20/33/335231	journal	July 2008
Delithiation kinetics study of carbon coated and carbon free LiFePO4 Lepage, D.; Sobh, F.; Kuss, C. Journal of Power Sources, Vol. 256 https://doi.org/10.1016/J.JPOWSOUR.2013.12.054	journal	June 2014
Complex ceramic structures. I. Weberites Cai, Lu; Nino, Juan C. Acta Crystallographica Section B Structural Science, Vol. 65, Issue 3 https://doi.org/10.1107/S0108768109011355	journal	May 2009
Über röntgenographische Einkristalluntersuchungen an Na2FeAlF7, Na2MIIGaF7 (MII = Ni, Zn) und Na2ZnFeF7 und die Strukturchemie der Weberite Dahlke, P.; Peschel, B.; Babel, D. Zeitschrift für anorganische und allgemeine Chemie, Vol. 624, Issue 6 https://doi.org/10.1002/(sici)1521-3749(199806)624:6<1003::aid-zaac1003>3.0.co;2-c	journal	June 1998
Ordered magnetic frustration Laligant, Y.; Calage, Y.; Heger, G. Journal of Solid State Chemistry, Vol. 78, Issue 1 https://doi.org/10.1016/0022-4596(89)90128-X	journal	January 1989
Understanding Particle-Size-Dependent Electrochemical Properties of Li ₂ MnO ₃ -Based Positive Electrode Materials for Rechargeable Lithium Batteries Yabuuchi, Naoaki; Kubota, Kei; Aoki, Yoshinori The Journal of Physical Chemistry C, Vol. 120, Issue 2 https://doi.org/10.1021/acs.jpcc.5b10517	journal	January 2016
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis Vosko, S. H.; Wilk, L.; Nusair, M. Canadian Journal of Physics, Vol. 58, Issue 8 https://doi.org/10.1139/p80-159	journal	August 1980
Reversible Sodium and Lithium Insertion in Iron Fluoride Perovskites Martin, Andréa; Doublet, Marie-Liesse; Kemnitz, Erhard Advanced Functional Materials, Vol. 28, Issue 29 https://doi.org/10.1002/ADFM.201802057	journal	May 2018
On the prediction of band gaps from hybrid functional theory Muscat, J.; Wander, A.; Harrison, N. M. Chemical Physics Letters, Vol. 342, Issue 3-4 https://doi.org/10.1016/S0009-2614(01)00616-9	journal	July 2001
Crystal Structures and Electrode Performance of Alpha-NaFeO2 for Rechargeable Sodium Batteries Yabuuchi, Naoaki; Yoshida, Hiroaki; Komaba, Shinichi Electrochemistry, Vol. 80, Issue 10 https://doi.org/10.5796/electrochemistry.80.716	journal	January 2012
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
Mechanochemical synthesis of NaMF3 (M=Fe, Mn, Ni) and their electrochemical properties as positive electrode materials for sodium batteries Gocheva, Irina D.; Nishijima, Manabu; Doi, Takayuki Journal of Power Sources, Vol. 187, Issue 1 https://doi.org/10.1016/j.jpowsour.2008.10.110	journal	February 2009
Cathode Properties of Perovskite-type NaMF3 (M= Fe, Mn, and Co) Prepared by Mechanical Ball Milling for Sodium-ion Battery Kitajou, Ayuko; Ishado, Yuji; Yamashita, Tomoki Electrochimica Acta, Vol. 245 https://doi.org/10.1016/J.ELECTACTA.2017.05.153	journal	August 2017
Correlation between the Cation Disorders of Fe³⁺ and Li⁺ in P3-Type Na_0.67[Li_0.1(Fe_0.5Mn_0.5)_0.9]O₂ for Sodium Ion Batteries Lim, Shin Gwon; Kwon, Mi-Sook; Kim, Taehun ACS Applied Materials & Interfaces, Vol. 14, Issue 29 https://doi.org/10.1021/acsami.2c05784	journal	July 2022
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
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
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
MossA : a program for analyzing energy-domain Mössbauer spectra from conventional and synchrotron sources Prescher, Clemens; McCammon, Catherine; Dubrovinsky, Leonid Journal of Applied Crystallography, Vol. 45, Issue 2 https://doi.org/10.1107/S0021889812004979	journal	March 2012
Interactions magnetiques dans les fluorures de type weberite Tressaud, Alain; Dance, Jean-Michel; Portier, Josik Materials Research Bulletin, Vol. 9, Issue 9 https://doi.org/10.1016/0025-5408(74)90040-3	journal	September 1974
Enhancing the performances of Li-ion batteries by carbon-coating: present and future Li, Huiqiao; Zhou, Haoshen Chem. Commun., Vol. 48, Issue 9 https://doi.org/10.1039/C1CC14764A	journal	January 2012
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I. Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808 https://doi.org/10.1088/0953-8984/9/4/002	journal	January 1997
Kristallstrukturbestimmungen an vier monoklinen Weberiten Na2MIIMIIIF7 (MII = Fe, Co; MIII = V, Cr) Peschel, B.; Molinier, M.; Babel, D. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 621, Issue 9 https://doi.org/10.1002/zaac.19956210923	journal	September 1995
Topochemical Bottom-Up Synthesis of 2D- and 3D-Sodium Iron Fluoride Frameworks Dey, Utsav Kumar; Barman, Nabadyuti; Ghosh, Subham Chemistry of Materials, Vol. 31, Issue 2 https://doi.org/10.1021/acs.chemmater.8b04010	journal	January 2019
Nanozeolite ZSM-5 electrolyte additive for long life sodium-ion batteries Chen, Lin; Kishore, Brij; Walker, Marc Chemical Communications, Vol. 56, Issue 78 https://doi.org/10.1039/D0CC03976D	journal	January 2020
Prussian blue: a new framework of electrode materials for sodium batteries Lu, Yuhao; Wang, Long; Cheng, Jinguang Chemical Communications, Vol. 48, Issue 52, p. 6544-6546 https://doi.org/10.1039/c2cc31777j	journal	January 2012
Sodiation via Heterogeneous Disproportionation in FeF ₂ Electrodes for Sodium-Ion Batteries He, Kai; Zhou, Yongning; Gao, Peng ACS Nano, Vol. 8, Issue 7 https://doi.org/10.1021/nn502284y	journal	June 2014
A new mixing of Hartree–Fock and local density‐functional theories Becke, Axel D. The Journal of Chemical Physics, Vol. 98, Issue 2 https://doi.org/10.1063/1.464304	journal	January 1993
FeF₂@MHCS Cathodes with High Capacity and Fast Sodium Storage Based on Nanostructure Construction Ni, Dan; Fang, Li; Sun, Wang ACS Applied Energy Materials, Vol. 3, Issue 11 https://doi.org/10.1021/acsaem.0c00876	journal	October 2020
Fluoride based electrode materials for advanced energy storage devices Amatucci, Glenn G.; Pereira, Nathalie Journal of Fluorine Chemistry, Vol. 128, Issue 4, p. 243-262 https://doi.org/10.1016/j.jfluchem.2006.11.016	journal	April 2007
Operando XRD studies on Bi₂MoO₆ as anode material for Na-ion batteries Brennhagen, Anders; Cavallo, Carmen; Wragg, David S. Nanotechnology, Vol. 33, Issue 18 https://doi.org/10.1088/1361-6528/ac4eb5	journal	February 2022
Transition metal NaMF3 compounds as model systems for studying the feasibility of ternary Li-M-F and Na-M-F single phases as cathodes for lithium–ion and sodium–ion batteries Dimov, Nikolay; Nishimura, Akihiro; Chihara, Kuniko Electrochimica Acta, Vol. 110 https://doi.org/10.1016/j.electacta.2013.05.103	journal	November 2013
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
Prussian White with Near-Maximum Specific Capacity in Sodium-Ion Batteries Lim, Cheryldine Q. X.; Tan, Zhi-Kuang ACS Applied Energy Materials, Vol. 4, Issue 6 https://doi.org/10.1021/acsaem.1c00987	journal	May 2021
SoftBV – a software tool for screening the materials genome of inorganic fast ion conductors Chen, Haomin; Wong, Lee Loong; Adams, Stefan Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 75, Issue 1 https://doi.org/10.1107/S2052520618015718	journal	January 2019
Fully optimized contracted Gaussian basis sets for atoms Li to Kr Schäfer, Ansgar; Horn, Hans; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 97, Issue 4 https://doi.org/10.1063/1.463096	journal	August 1992
Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage Euchner, Holger; Clemens, Oliver; Reddy, M. Anji npj Computational Materials, Vol. 5, Issue 1 https://doi.org/10.1038/s41524-019-0166-3	journal	March 2019
Highly Stable Fe ²⁺ /Ti ³⁺ ‐Based Fluoride Cathode Enabling Low‐Cost and High‐Performance Na‐Ion Batteries Kang, Jungmin; Ahn, Jinho; Park, Hyunyoung Advanced Functional Materials, Vol. 32, Issue 29 https://doi.org/10.1002/ADFM.202201816	journal	May 2022
A Mössbauer study of paramagnetic Na2MgFeF7 Pankhurst, Q. A.; Johnson, C. E.; Wanklyn, B. M. Journal of Magnetism and Magnetic Materials, Vol. 97, Issue 1-3 https://doi.org/10.1016/0304-8853(91)90170-F	journal	June 1991
Scalable synthesis of Na₂MVF₇ (M = Mn, Fe, and Co) as high-performance cathode materials for sodium-ion batteries Liao, Jiaying; Han, Jingchen; Xu, Jianzhi Chemical Communications, Vol. 57, Issue 87 https://doi.org/10.1039/D1CC04449D	journal	January 2021
Carbon Nanotube Wiring of Electrodes for High-Rate Lithium Batteries Using an Imidazolium-Based Ionic Liquid Precursor as Dispersant and Binder: A Case Study on Iron Fluoride Nanoparticles Li, Chilin; Gu, Lin; Tong, Jianwei ACS Nano, Vol. 5, Issue 4 https://doi.org/10.1021/nn1035608	journal	March 2011
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
Polyanionic (Phosphates, Silicates, Sulfates) Frameworks as Electrode Materials for Rechargeable Li (or Na) Batteries Masquelier, Christian; Croguennec, Laurence Chemical Reviews, Vol. 113, Issue 8 https://doi.org/10.1021/cr3001862	journal	June 2013
Mitigating oxygen loss to improve the cycling performance of high capacity cation-disordered cathode materials Lee, Jinhyuk; Papp, Joseph K.; Clément, Raphaële J. Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-01115-0	journal	October 2017
Carbon Metal Fluoride Nanocomposites: High-Capacity Reversible Metal Fluoride Conversion Materials as Rechargeable Positive Electrodes for Li Batteries Badway, F.; Cosandey, F.; Pereira, N. Journal of The Electrochemical Society, Vol. 150, Issue 10, p. A1318-A1327 https://doi.org/10.1149/1.1602454	journal	January 2003
Short-Range Order and Unusual Modes of Nickel Redox in a Fluorine-Substituted Disordered Rocksalt Oxide Lithium-Ion Cathode Clément, Raphaële J.; Kitchaev, Daniil; Lee, Jinhyuk Chemistry of Materials, Vol. 30, Issue 19 https://doi.org/10.1021/acs.chemmater.8b03794	journal	September 2018
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
Structure of Na2Fe2F7 and structural relations in the family of weberites Na2MIIMIIIF7 Yakubovich, O.; Urusov, V.; Massa, W. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 619, Issue 11 https://doi.org/10.1002/zaac.19936191115	journal	November 1993
Probing reaction processes and reversibility in Earth-abundant Na₃FeF₆ for Na-ion batteries Foley, Emily E.; Wong, Anthony; Vincent, Rebecca C. Physical Chemistry Chemical Physics, Vol. 23, Issue 36 https://doi.org/10.1039/d1cp02763h	journal	January 2021
Lithium metal phosphates, power and automotive applications Huang, H.; Faulkner, T.; Barker, J. Journal of Power Sources, Vol. 189, Issue 1 https://doi.org/10.1016/J.JPOWSOUR.2008.08.024	journal	April 2009
Mössbauer-spektroskopische Untersuchungen an Na₂MnFeF₇ / Mössbauer Spectroscopic Investigation of Na₂MnFeF₇ Pebler, J.; Schmidt, K.; Babel, D. Zeitschrift für Naturforschung B, Vol. 32, Issue 4 https://doi.org/10.1515/znb-1977-0403	journal	April 1977
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
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Assessment of the Electrochemical Stability of Carbonate-Based Electrolytes in Na-Ion Batteries Yan, Guochun; Alves-Dalla-Corte, Daniel; Yin, Wei Journal of The Electrochemical Society, Vol. 165, Issue 7 https://doi.org/10.1149/2.0311807jes	journal	January 2018
Cathode properties of metal trifluorides in Li and Na secondary batteries Nishijima, Manabu; Gocheva, Irina D.; Okada, Shigeto Journal of Power Sources, Vol. 190, Issue 2 https://doi.org/10.1016/j.jpowsour.2009.01.051	journal	May 2009
Phenomenological model of anisotropic peak broadening in powder diffraction Stephens, Peter W. Journal of Applied Crystallography, Vol. 32, Issue 2 https://doi.org/10.1107/S0021889898006001	journal	April 1999
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
Carbon-Metal Fluoride Nanocomposites: Structure and Electrochemistry of FeF₃ : C Badway, F.; Pereira, N.; Cosandey, F. Journal of The Electrochemical Society, Vol. 150, Issue 9, p. A1209-A1218 https://doi.org/10.1149/1.1596162	journal	January 2003
Electroanalytical study of the viability of conversion reactions as energy storage mechanisms Ponrouch, Alexandre; Cabana, Jordi; Dugas, Romain RSC Adv., Vol. 4, Issue 68 https://doi.org/10.1039/C4RA05189K	journal	January 2014
A 3.6 V lithium-based fluorosulphate insertion positive electrode for lithium-ion batteries Recham, N.; Chotard, J-N.; Dupont, L. Nature Materials, Vol. 9, Issue 1 https://doi.org/10.1038/nmat2590	journal	November 2009
Fluorinated Materials as Positive Electrodes for Li- and Na-Ion Batteries Lemoine, Kévin; Hémon-Ribaud, Annie; Leblanc, Marc Chemical Reviews, Vol. 122, Issue 18 https://doi.org/10.1021/acs.chemrev.2c00247	journal	August 2022
Formation enthalpies by mixing GGA and GGA $+$ $U$ calculations Jain, Anubhav; Hautier, Geoffroy; Ong, Shyue Ping Physical Review B, Vol. 84, Issue 4 https://doi.org/10.1103/PhysRevB.84.045115	journal	July 2011
Effect of Fock exchange on the electronic structure and magnetic coupling in NiO de P. R. Moreira, Ibério; Illas, Francesc; Martin, Richard L. Physical Review B, Vol. 65, Issue 15 https://doi.org/10.1103/PhysRevB.65.155102	journal	March 2002
Unlocking New Redox Activity in Alluaudite Cathodes through Compositional Design Wu, Vincent C.; Giovine, Raynald; Foley, Emily E. Chemistry of Materials, Vol. 34, Issue 9 https://doi.org/10.1021/acs.chemmater.2c00324	journal	April 2022
Conversion Reaction Mechanisms in Lithium Ion Batteries: Study of the Binary Metal Fluoride Electrodes Wang, Feng; Robert, Rosa; Chernova, Natasha A. Journal of the American Chemical Society, Vol. 133, Issue 46 https://doi.org/10.1021/ja206268a	journal	November 2011
Bond Valence Pathway Analyzer—An Automatic Rapid Screening Tool for Fast Ion Conductors within softBV Wong, Lee Loong; Phuah, Kia Chai; Dai, Ruoyu Chemistry of Materials, Vol. 33, Issue 2 https://doi.org/10.1021/acs.chemmater.0c03893	journal	January 2021
Electrochemical and Structural Behavior of Trirutile-Derived FeF₃ During Sodiation and Desodiation Zheng, Yayun; Hwang, Jinkwang; Matsumoto, Kazuhiko ACS Applied Energy Materials, Vol. 5, Issue 3 https://doi.org/10.1021/acsaem.1c03756	journal	February 2022
Synthesis and electrochemical analysis of vapor-deposited carbon-coated LiFePO4 Belharouak, I.; Johnson, C.; Amine, K. Electrochemistry Communications, Vol. 7, Issue 10 https://doi.org/10.1016/j.elecom.2005.06.019	journal	October 2005
Correlating ligand-to-metal charge transfer with voltage hysteresis in a Li-rich rock-salt compound exhibiting anionic redox Li, Biao; Sougrati, Moulay Tahar; Rousse, Gwenaëlle Nature Chemistry, Vol. 13, Issue 11 https://doi.org/10.1038/s41557-021-00775-2	journal	September 2021
P2-type Nax[Fe1/2Mn1/2]O2 made from earth-abundant elements for rechargeable Na batteries Yabuuchi, Naoaki; Kajiyama, Masataka; Iwatate, Junichi Nature Materials, Vol. 11, Issue 6 https://doi.org/10.1038/nmat3309	journal	April 2012
Understanding and recent development of carbon coating on LiFePO ₄ cathode materials for lithium-ion batteries Wang, Jiajun; Sun, Xueliang Energy Environ. Sci., Vol. 5, Issue 1 https://doi.org/10.1039/C1EE01263K	journal	January 2012
Oxidation energies of transition metal oxides within the $GGA + U$ framework Wang, Lei; Maxisch, Thomas; Ceder, Gerbrand Physical Review B, Vol. 73, Issue 19 https://doi.org/10.1103/PhysRevB.73.195107	journal	May 2006
Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange Feng, Xiaobing; Harrison, N. M. Physical Review B, Vol. 70, Issue 9 https://doi.org/10.1103/PhysRevB.70.092402	journal	September 2004
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627 https://doi.org/10.1021/j100096a001	journal	November 1994
Multiphase Transformation of NaFeF₃ During Desodiation and Sodiation Zheng, Yayun; Jitto, Shunta; Hwang, Jinkwang ACS Applied Energy Materials, Vol. 5, Issue 11 https://doi.org/10.1021/ACSAEM.2C02904	journal	October 2022
Cathode performance and voltage estimation of metal trihalides Arai, Hajime; Okada, Shigeto; Sakurai, Yoji Journal of Power Sources, Vol. 68, Issue 2 https://doi.org/10.1016/S0378-7753(96)02580-3	journal	October 1997

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Title: Polymorphism in Weberite Na 2 Fe 2 F 7 and its Effects on Electrochemical Properties as a Na-Ion Cathode

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Title: Polymorphism in Weberite Na ₂ Fe ₂ F ₇ and its Effects on Electrochemical Properties as a Na-Ion Cathode