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Article

Effects of Cr Doping and Water Content on the Crystal Structure Transitions of Ba2In2O5

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Institute of Inorganic Chemistry, Leipzig University, Johannisallee 29, 04103 Leipzig, Germany
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Institute of Materials Science, Technische Universität Darmstadt, Alarich-Weiss-Str. 2, 64287 Darmstadt, Germany
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Institut Laue-Langevin, 71 Avenue des Martyrs, 38000 Grenoble, France
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Helmholtz-Zentrum Berlin, Hahn-Meitner-Platz 1, 14109 Berlin, Germany
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Felix Bloch Institute for Solid State Physics, Leipzig University, Linnéstraße 5, 04103 Leipzig, Germany
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Fraunhofer Research Institution for Materials Recycling and Resource Strategies IWKS, Brentanostr. 2A, 63755 Alzenau, Germany
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Authors to whom correspondence should be addressed.
Academic Editor: Juan Ángel Sans
Crystals 2021, 11(12), 1548; https://doi.org/10.3390/cryst11121548
Received: 16 October 2021 / Revised: 6 December 2021 / Accepted: 6 December 2021 / Published: 10 December 2021
(This article belongs to the Section Inorganic Crystalline Materials)
Temperature-dependent crystal structure alterations in the brownmillerite-type material Ba2In2O5 play a fundamental role in its applications: (i) photocatalytic CO2 conversion; (ii) oxygen transport membranes; and (iii) proton conduction. This is connected to a reversible uptake of up an equimolar amount of water. In this study, in situ X-ray and neutron diffraction were combined with Raman spectroscopy and solid-state nuclear magnetic resonance experiments to unravel the effects of Cr doping and water content on the crystal structure transitions of Ba2In2O5(H2O)x over a wide temperature range (10 K ≤ T ≤ 1573 K, x < 1). A mixture of isolated and correlated protons was identified, leading to a highly dynamic situation for the protons. Hence, localisation of the protons by diffraction techniques was not possible. Cr doping led to an overall higher degree of disorder and stabilisation of the tetragonal polymorph, even at 10 K. In contrast, a further disordering at high temperatures, leading to a cubic polymorph, was found at 1123 K. Cr doping in Ba2In2O5 resulted in severe structural changes and provides a powerful way to adjust its physical properties to the respective application. View Full-Text
Keywords: X-ray diffraction; neutron diffraction; Raman spectroscopy; crystal structure; in situ studies; brownmillerite; Ba2In2O5 X-ray diffraction; neutron diffraction; Raman spectroscopy; crystal structure; in situ studies; brownmillerite; Ba2In2O5
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MDPI and ACS Style

Finger, R.; Widenmeyer, M.; Hansen, T.C.; Wallacher, D.; Savvin, S.; Bertmer, M.; Weidenkaff, A.; Kohlmann, H. Effects of Cr Doping and Water Content on the Crystal Structure Transitions of Ba2In2O5. Crystals 2021, 11, 1548. https://doi.org/10.3390/cryst11121548

AMA Style

Finger R, Widenmeyer M, Hansen TC, Wallacher D, Savvin S, Bertmer M, Weidenkaff A, Kohlmann H. Effects of Cr Doping and Water Content on the Crystal Structure Transitions of Ba2In2O5. Crystals. 2021; 11(12):1548. https://doi.org/10.3390/cryst11121548

Chicago/Turabian Style

Finger, Raphael, Marc Widenmeyer, Thomas C. Hansen, Dirk Wallacher, Stanislav Savvin, Marko Bertmer, Anke Weidenkaff, and Holger Kohlmann. 2021. "Effects of Cr Doping and Water Content on the Crystal Structure Transitions of Ba2In2O5" Crystals 11, no. 12: 1548. https://doi.org/10.3390/cryst11121548

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