Impact of Anionic Ordering on the Iron Site Distribution and Valence States in Oxyfluoride Sr 2 FeO 3+x F 1–x ( x = 0.08, 0.2) with a Layered Perovskite Network

Gamon, Jacinthe; Bassat, Jean-Marc; Villesuzanne, Antoine; Duttine, Mathieu; Batuk, Maria; Vandemeulebroucke, Daphne; Hadermann, Joke; Alassani, Fouad; Weill, François; Durand, Etienne; Demourgues, Alain

doi:10.1021/acs.inorgchem.3c01455

Impact of Anionic Ordering on the Iron Site Distribution and Valence States in Oxyfluoride Sr ₂ FeO _3+x F _1–x ( x = 0.08, 0.2) with a Layered Perovskite Network

Journal Article · 29 June 2023 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.3c01455· OSTI ID:2423467

^[1]; Bassat, Jean-Marc ^[1]; Villesuzanne, Antoine ^[1]; Duttine, Mathieu ^[1]; ^[2]; Vandemeulebroucke, Daphne ^[2]; ^[2]; Alassani, Fouad ^[1]; ^[1]; Durand, Etienne ^[1]; ^[1]

Univ. Bordeaux, CNRS, Bordeaux INP, ICMCB, UMR 5026, F-33600 Pessac, France
EMAT, University of Antwerp, Groenenborgerlaan 171, B-2020 Antwerp, Belgium

Not provided.

Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-06CH11357

OSTI ID:: 2423467

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 27 Vol. 62; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

References (27)

E.s.d.'s and estimated probable error obtained in Rietveld refinements with local correlations Bérar, J. F.; Lelann, P. Journal of Applied Crystallography, Vol. 24, Issue 1 https://doi.org/10.1107/S0021889890008391	journal	February 1991
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
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
Anion Order-to-Disorder Transition in Layered Iron Oxyfluoride Sr₂FeO₃F Single Crystals Tsujimoto, Yoshihiro; Matsushita, Yoshitaka; Hayashi, Naoaki Crystal Growth & Design, Vol. 14, Issue 9 https://doi.org/10.1021/cg500484e	journal	August 2014
ZnO: growth, doping & processing Norton, D. P.; Heo, Y. W.; Ivill, M. P. Materials Today, Vol. 7, Issue 6 https://doi.org/10.1016/S1369-7021(04)00287-1	journal	June 2004
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
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
Structural Diversity from Anion Order in Heteroanionic Materials Charles, Nenian; Saballos, Richard J.; Rondinelli, James M. Chemistry of Materials, Vol. 30, Issue 10 https://doi.org/10.1021/acs.chemmater.8b01336	journal	April 2018
High-Pressure Synthesis, Crystal Structure, and Magnetic Properties of Sr ₂ MnO ₃ F: A New Member of Layered Perovskite Oxyfluorides Su, Yu; Tsujimoto, Yoshihiro; Matsushita, Yoshitaka Inorganic Chemistry, Vol. 55, Issue 5 https://doi.org/10.1021/acs.inorgchem.5b02984	journal	February 2016
Investigation of the K2NiF4,-type layer oxide fluorides Sr2FeO3+xF1−x (0 ≦x ≦ 0.20) Menil, F.; Kinomura, N.; Fournes, L. Physica Status Solidi (a), Vol. 64, Issue 1 https://doi.org/10.1002/pssa.2210640128	journal	March 1981
Extended Ni(III) Oxyhalide Perovskite Derivatives: Sr ₂ NiO ₃ X ( X = F, Cl) Tsujimoto, Yoshihiro; Yamaura, Kazunari; Uchikoshi, Tetsuo Inorganic Chemistry, Vol. 52, Issue 17 https://doi.org/10.1021/ic402008n	journal	August 2013
Structural and Mössbauer study of Sr2FeO3X (X = F, Cl, Br) and the magnetic structure of Sr2FeO3F Hector, Andrew L.; Hutchings, John A.; Needs, Richard L. Journal of Materials Chemistry, Vol. 11, Issue 2 https://doi.org/10.1039/b008321f	journal	January 2001
A Stable, Narrow-Gap Oxyfluoride Photocatalyst for Visible-Light Hydrogen Evolution and Carbon Dioxide Reduction Kuriki, Ryo; Ichibha, Tom; Hongo, Kenta Journal of the American Chemical Society, Vol. 140, Issue 21 https://doi.org/10.1021/jacs.8b02822	journal	May 2018
Heteroanionic Materials by Design: Progress Toward Targeted Properties Harada, Jaye K.; Charles, Nenian; Poeppelmeier, Kenneth R. Advanced Materials, Vol. 31, Issue 19 https://doi.org/10.1002/adma.201805295	journal	March 2019
Identification and design principles of low hole effective mass p-type transparent conducting oxides Hautier, Geoffroy; Miglio, Anna; Ceder, Gerbrand Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms3292	journal	August 2013
Anion Doping: A New Strategy for Developing High-Performance Perovskite-Type Cathode Materials of Solid Oxide Fuel Cells Zhang, Zhenbao; Zhu, Yinlong; Zhong, Yijun Advanced Energy Materials, Vol. 7, Issue 17 https://doi.org/10.1002/aenm.201700242	journal	May 2017
Transport properties of solid oxide electrolyte ceramics: a brief review Kharton, V.; Marques, F.; Atkinson, A. Solid State Ionics, Vol. 174, Issue 1-4 https://doi.org/10.1016/j.ssi.2004.06.015	journal	October 2004
Bond-valence parameters for solids Brese, N. E.; O'Keeffe, M. Acta Crystallographica Section B Structural Science, Vol. 47, Issue 2 https://doi.org/10.1107/S0108768190011041	journal	April 1991
Syntheses, powder neutron diffraction structures and Mössbauer studies of some complex iron oxyfluorides: Sr3Fe2O6F0.87, Sr2FeO3F and Ba2InFeO5F0.68 Case, G. Simon; Hector, Andrew L.; Levason, William Journal of Materials Chemistry, Vol. 9, Issue 11 https://doi.org/10.1039/a905730g	journal	January 1999
PREPARATION AND PROPERTIES OF Sr ₂ FeO ₃ F Galasso, Francis.; Darby, Wilda. The Journal of Physical Chemistry, Vol. 67, Issue 7 https://doi.org/10.1021/j100801a011	journal	July 1963
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
effmass: An effective mass package D. Whalley, Lucy Journal of Open Source Software, Vol. 3, Issue 28 https://doi.org/10.21105/joss.00797	journal	August 2018
Oxygen diffusion and transport properties in non-stoichiometric LnNiO oxides Boehm, E.; Bassat, J.; Dordor, P. Solid State Ionics, Vol. 176, Issue 37-38 https://doi.org/10.1016/j.ssi.2005.06.033	journal	November 2005
New layered cobalt oxyfluoride, Sr ₂ CoO ₃ F Tsujimoto, Yoshihiro; Li, Jun J.; Yamaura, Kazunari Chem. Commun., Vol. 47, Issue 11 https://doi.org/10.1039/C0CC05482H	journal	January 2011
Efficient hybrid density functional calculations in solids: Assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional Heyd, Jochen; Scuseria, Gustavo E. The Journal of Chemical Physics, Vol. 121, Issue 3, p. 1187-1192 https://doi.org/10.1063/1.1760074	journal	July 2004
Defect compensation in the p-type transparent oxide Ba ₂ BiTaO ₆ Dahliah, Diana; Rignanese, Gian-Marco; Hautier, Geoffroy Journal of Materials Chemistry C, Vol. 8, Issue 27 https://doi.org/10.1039/C9TC06919D	journal	January 2020

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Impact of Anionic Ordering on the Iron Site Distribution and Valence States in Oxyfluoride Sr 2 FeO 3+x F 1–x ( x = 0.08, 0.2) with a Layered Perovskite Network

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Impact of Anionic Ordering on the Iron Site Distribution and Valence States in Oxyfluoride Sr ₂ FeO _3+x F _1–x ( x = 0.08, 0.2) with a Layered Perovskite Network