Anionic ordering and thermal properties of FeF3·3H2O

Burbano, Mario; Duttine, Mathieu; Borkiewicz, Olaf; Wattiaux, Alain; Demourgues, Alain; Salanne, Mathieu; Groult, Henri; Dambournet, Damien

doi:10.1021/acs.inorgchem.5b01705

Anionic ordering and thermal properties of FeF₃·3H₂O

Journal Article · Thu Sep 17 00:00:00 EDT 2015 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.5b01705· OSTI ID:1245150

Burbano, Mario ^[1]; Duttine, Mathieu ^[2]; Borkiewicz, Olaf ^[3]; Wattiaux, Alain ^[2]; Demourgues, Alain ^[2]; Salanne, Mathieu ^[4]; Groult, Henri ^[4]; Dambournet, Damien ^[4]

Sorbonne Univ., UPMC Univ. Paris, CNRS, Lab. PHENIX, Paris (France); CNRS, Univ. Bordeaux, Pessac (France); Reseau sur le Stockage Electrochimique de l'Energie, Amiens Cedex (France)
CNRS, Univ. Bordeaux, Pessac (France)
Argonne National Lab. (ANL), Argonne, IL (United States)
Sorbonne Univ., UPMC Univ. Paris, CNRS, Lab. PHENIX, Paris (France)

In this study, iron fluoride tri-hydrate can be used to prepare iron hydroxyfluoride with the Hexagonal-Tungsten-Bronze (HTB) type structure, a potential cathode material for batteries. To understand this phase transformation, a structural description of β-FeF₃·3H₂O is first performed by means of DFT calculations and Mössbauer spectroscopy. The structure of this compound consists of infinite chains of [FeF₆]n and [FeF₂(H2O)₄]_n. The decomposition of FeF₃·3H₂O induces a collapse and condensation of these chains, which lead to the stabilization, under specific conditions, of a hydroxyfluoride network FeF_3-x(OH)_x with the HTB structure. The release of H₂O and HF was monitored by thermal analysis and physical characterizations during the decomposition of FeF₃·3H₂O. An average distribution of FeF₄(OH)₂ distorted octahedra in HTB-FeF_3-x(OH)_x was obtained subsequent to the thermal hydrolysis/olation of equatorial anionic positions involving F- and H₂O. This study provides a clear understanding of the structure and thermal properties of FeF₃·3H₂O, a material that can potentially bridge the recycling of pickling sludge from the steel industry by preparing battery electrodes.

View Accepted Manuscript (DOE)

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: European Commission - Community Research and Development Information Service (CORDIS) - Seventh Framework Programme (FP7); USDOE Office of Science (SC)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1245150

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 19 Vol. 54; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (26)

Fabrication of FeF3 Nanoflowers on CNT Branches and Their Application to High Power Lithium Rechargeable Batteries Kim, Sung-Wook; Seo, Dong-Hwa; Gwon, Hyeokjo Advanced Materials, Vol. 22, Issue 46 https://doi.org/10.1002/adma.201002879	journal	October 2010
The characterization of the thermal behaviour of inorganic fluorides using quasi-static thermoanalytical methods Menz, D. H. Journal of Thermal Analysis, Vol. 38, Issue 3 https://doi.org/10.1007/BF01915497	journal	March 1992
Hexagonal tungsten bronze-type FeIII fluoride: (H2O)0.33FeF3; crystal structure, magnetic properties, dehydration to a new form of iron trifluoride Leblanc, M.; Ferey, G.; Chevallier, P. Journal of Solid State Chemistry, Vol. 47, Issue 1 https://doi.org/10.1016/0022-4596(83)90041-5	journal	March 1983
Crystal growth kinetics of iron fluoride trihydrate Forsberg, Kerstin M.; Rasmuson, Åke C. Journal of Crystal Growth, Vol. 296, Issue 2 https://doi.org/10.1016/j.jcrysgro.2006.08.035	journal	November 2006
A comparison among FeF3·3H2O, FeF3·0.33H2O and FeF3 cathode materials for lithium ion batteries: Structural, electrochemical, and mechanism studies Liu, Li; Guo, Haipeng; Zhou, Meng Journal of Power Sources, Vol. 238 https://doi.org/10.1016/j.jpowsour.2013.04.077	journal	September 2013
Recycling of waste pickle acid by precipitation of metal fluoride hydrates Forsberg, Kerstin M.; Rasmuson, Åke C. Minerals Engineering, Vol. 20, Issue 9 https://doi.org/10.1016/j.mineng.2007.03.011	journal	August 2007
Comparative structural investigation of aluminium fluoride solvates Kemnitz, E.; Groß, U.; Rüdiger, St. Solid State Sciences, Vol. 8, Issue 12 https://doi.org/10.1016/j.solidstatesciences.2006.07.008	journal	December 2006
Applications of PulseTA® to the investigation of fluorides Feist, M.; Kemnitz, E. Thermochimica Acta, Vol. 446, Issue 1-2 https://doi.org/10.1016/j.tca.2006.04.021	journal	July 2006
Top-Down Synthesis of Open Framework Fluoride for Lithium and Sodium Batteries Li, Chilin; Yin, Congling; Mu, Xiaoke Chemistry of Materials, Vol. 25, Issue 6 https://doi.org/10.1021/cm304127c	journal	March 2013
Tailoring the Composition of a Mixed Anion Iron-Based Fluoride Compound: Evidence for Anionic Vacancy and Electrochemical Performance in Lithium Cells Duttine, Mathieu; Dambournet, Damien; Penin, Nicolas Chemistry of Materials, Vol. 26, Issue 14 https://doi.org/10.1021/cm501396n	journal	July 2014
A Combined Solid-State NMR and Diffraction Study of the Structures and Acidity of Fluorinated Aluminas: Implications for Catalysis Chupas, Peter J.; Corbin, David R.; Rao, V. N. M. The Journal of Physical Chemistry B, Vol. 107, Issue 33 https://doi.org/10.1021/jp0300905	journal	August 2003
Resolving and Quantifying Nanoscaled Phases in Amorphous FeF ₃ by Pair Distribution Function and Mössbauer Spectroscopy Dambournet, Damien; Duttine, Mathieu; Chapman, Karena W. The Journal of Physical Chemistry C, Vol. 118, Issue 25 https://doi.org/10.1021/jp504083g	journal	June 2014
Towards greener and more sustainable batteries for electrical energy storage Larcher, D.; Tarascon, J-M. Nature Chemistry, Vol. 7, Issue 1 https://doi.org/10.1038/nchem.2085	journal	November 2014
Investigation of stainless steel pickling liquor as a precursor for high Capacity battery electrode materials Sanghvi, Sheel; Pereira, Nathalie; Halajko, Anna RSC Adv., Vol. 4, Issue 100 https://doi.org/10.1039/C4RA11539B	journal	January 2014
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation Jain, Anubhav; Ong, Shyue Ping; Hautier, Geoffroy APL Materials, Vol. 1, Issue 1 https://doi.org/10.1063/1.4812323	journal	July 2013
The Compressibility of Media under Extreme Pressures Murnaghan, F. D. Proceedings of the National Academy of Sciences, Vol. 30, Issue 9 https://doi.org/10.1073/pnas.30.9.244	journal	September 1944
Symmetry-adapted configurational modelling of fractional site occupancy in solids Grau-Crespo, R.; Hamad, S.; Catlow, C. R. A. Journal of Physics: Condensed Matter, Vol. 19, Issue 25 https://doi.org/10.1088/0953-8984/19/25/256201	journal	May 2007
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals Farrow, C. L.; Juhas, P.; Liu, J. W. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335219	journal	July 2007
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
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
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 study of iron oxyfluorides and lithiation of FeOF Chevrier, Vincent L.; Hautier, Geoffroy; Ong, Shyue Ping Physical Review B, Vol. 87, Issue 9 https://doi.org/10.1103/PhysRevB.87.094118	journal	March 2013
PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data Qiu, Xiangyun; Thompson, Jeroen W.; Billinge, Simon J. L. Journal of Applied Crystallography, Vol. 37, Issue 4, p. 678-678 https://doi.org/10.1107/S0021889804011744	journal	July 2004
The crystal structure of β-iron(III) trifluoride trihydrate, β-FeF3.3H2O Teufer, G. Acta Crystallographica, Vol. 17, Issue 11 https://doi.org/10.1107/S0365110X64003681	journal	November 1964
Iron Oxyfluorides as High Capacity Cathode Materials for Lithium Batteries Pereira, N.; Badway, F.; Wartelsky, M. Journal of The Electrochemical Society, Vol. 156, Issue 6, p. A407-A416 https://doi.org/10.1149/1.3106132	journal	January 2009

Cited By (4)

Transition metal (Fe, Co, Ni) fluoride-based materials for electrochemical energy storage Zhang, Nannan; Xiao, Xiao; Pang, Huan Nanoscale Horizons, Vol. 4, Issue 1 https://doi.org/10.1039/c8nh00144h	journal	January 2019
Reversible control of magnetism: on the conversion of hydrated FeF ₃ with Li to Fe and LiF Singh, Ruby; Witte, Ralf; Mu, Xiaoke Journal of Materials Chemistry A, Vol. 7, Issue 41 https://doi.org/10.1039/c9ta08928d	journal	January 2019
Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases Jain, Anubhav; Persson, Kristin A.; Ceder, Gerbrand APL Materials, Vol. 4, Issue 5 https://doi.org/10.1063/1.4944683	journal	March 2016
Reaction Pathways of Iron Trifluoride Investigated by Operation at 363 K Using an Ionic Liquid Electrolyte Tawa, Shinya; Matsumoto, Kazuhiko; Hagiwara, Rika Journal of The Electrochemical Society, Vol. 166, Issue 10 https://doi.org/10.1149/2.1151910jes	journal	January 2019

Similar Records

Synthesis by Thermal Decomposition of Two Iron Hydroxyfluorides: Structural Effects of Li Insertion

Journal Article · Tue May 07 20:00:00 EDT 2019 · Chemistry of Materials · OSTI ID:1762260

The preparation and characterization of iron fluorides polymorphs FeF{sub 3}·0.33H{sub 2}O and β-FeF{sub 3}∙3H{sub 2}O as cathode materials for lithium-ion batteries

Journal Article · Wed Apr 15 00:00:00 EDT 2015 · Materials Research Bulletin · OSTI ID:22475730

Related Subjects

25 ENERGY STORAGE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
HTB
anionic ordering
cathode
metal fluoride hydrate
thermal analysis