001047018 001__ 1047018
001047018 005__ 20260109202555.0
001047018 0247_ $$2doi$$a10.1021/jacs.5c10508
001047018 0247_ $$2ISSN$$a0002-7863
001047018 0247_ $$2ISSN$$a1520-5126
001047018 0247_ $$2ISSN$$a1943-2984
001047018 0247_ $$2datacite_doi$$a10.34734/FZJ-2025-04074
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001047018 1001_ $$0P:(DE-HGF)0$$aGronych, Lara M.$$b0
001047018 245__ $$aProton Ordering Induces a Polar Structure in the Antiferromagnetic Solid Proton Conductor $FeH_6(PO_4)_3$
001047018 260__ $$aWashington, DC$$bACS Publications$$c2025
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001047018 520__ $$aMaterials exhibiting coexisting exploitable properties often result in especially attractive behavior from both fundamental and applied perspectives. In particular, magnetoelectric materials combining ferroelectric and magnetic properties are increasingly becoming paramount nowadays. Here, we show that $FeH_6(PO_4)_3$ exhibits proton conductivity and the coexistence of magnetic and polar structural features, suggesting that such frameworks may be of broader interest beyond the field of proton conductors. By a combination of neutron diffraction and second harmonic generation experiments, we have demonstrated that $FeH_6(PO_4)_3$ crystallizes in the polar $R3c$ space group. Inversion symmetry breaking is triggered by a polar proton ordering within the structure. In $FeH_6(PO_4)_3$, this particular cation ordering in combination with the polar displacement of the adjacent structural units results in a polar crystal structure with a calculated net polarization of approximatel $10 μC cm{^–2}$ between 10 and 300 K. Together with an antiferromagnetic state below 28 K, determined from a combination of neutron diffraction and magnetic measurements and associated with the particular $Fe^{3+}$ octahedral arrangement, the result is the coexistence of both properties. By a detailed study of this system with a full description of the crystal structure as well as the ionic and magnetic properties, we aim to spark further investigations in magnetoelectric materials existing in the solid ionic conductor phase space.
001047018 536__ $$0G:(DE-HGF)POF4-1221$$a1221 - Fundamentals and Materials (POF4-122)$$cPOF4-122$$fPOF IV$$x0
001047018 588__ $$aDataset connected to CrossRef, Journals: juser.fz-juelich.de
001047018 7001_ $$0P:(DE-Juel1)192207$$aKraft, Marvin A.$$b1
001047018 7001_ $$0P:(DE-HGF)0$$aHartmann, Matthias$$b2
001047018 7001_ $$0P:(DE-HGF)0$$aFaka, Vasiliki$$b3
001047018 7001_ $$0P:(DE-HGF)0$$aGlikman, Dana$$b4
001047018 7001_ $$0P:(DE-HGF)0$$aKoers, Iven$$b5
001047018 7001_ $$0P:(DE-Juel1)172659$$aLi, Cheng$$b6
001047018 7001_ $$0P:(DE-HGF)0$$aNewnham, Jon$$b7
001047018 7001_ $$0P:(DE-HGF)0$$aBraunschweig, Björn$$b8
001047018 7001_ $$0P:(DE-Juel1)184735$$aZeier, Wolfgang$$b9$$eCorresponding author
001047018 7001_ $$0P:(DE-HGF)0$$aMartinez de Irujo-Labalde, Xabier$$b10$$eCorresponding author
001047018 773__ $$0PERI:(DE-600)1472210-0$$a10.1021/jacs.5c10508$$gVol. 147, no. 37, p. 33859 - 33869$$n37$$p33859 - 33869$$tJournal of the American Chemical Society$$v147$$x0002-7863$$y2025
001047018 8564_ $$uhttps://juser.fz-juelich.de/record/1047018/files/Revised_Manuscript.pdf$$yPublished on 2025-09-04. Available in OpenAccess from 2026-09-04.
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