Experimental and computational insights into the anomalous thermal expansion of (Nh4)Reo4

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dc.contributor.authorSaura-Múzquiz, Men_AU
dc.contributor.authorMullens, BGen_AU
dc.contributor.authorAvdeev, Men_AU
dc.contributor.authorJharapla, Prathap KJen_AU
dc.contributor.authorVaitheeswaran, Gen_AU
dc.contributor.authorGupta, MKen_AU
dc.contributor.authorMittal, Ren_AU
dc.contributor.authorKennedy, BJen_AU
dc.date.accessioned2024-02-29T23:14:43Zen_AU
dc.date.available2024-02-29T23:14:43Zen_AU
dc.date.issued2022-11en_AU
dc.date.statistics2024-02-29en_AU
dc.description.abstractThe temperature dependence of the structure and the ground state properties of scheelite-type NH4ReO4 have been studied using neutron powder diffraction (NPD) and Density Functional Theory (DFT), respectively. Despite the large incoherent background in the experimental NPD, associated with the presence of hydrogen, accurate and precise structural parameters were obtained. Comparison of the results of the NPD and DFT studies shows that the observed anomalous thermal contraction in NH4ReO4 is a consequence of thermally induced rotational disorder of the NH4 groups. Comparing the experimentally determined and optimized structures reveals deformation of the NH4 tetrahedra that is responsible for the unusual tetragonal distortion of this material. The Raman spectra of NH4ReO4 is presented and the modes are assigned based on the DFT calculations. © 2022 Elsevier Inc.en_AU
dc.description.sponsorshipFunding is gratefully acknowledged from the Australian Research Council. We thank ANSTO's Australian Centre for Neutron Scattering for instrument time. This research was facilitated by access to Sydney Analytical, a core research facility at the University of Sydney. MSM gratefully acknowledges the financial support from the Comunidad de Madrid, Spain, through an “Atracción de Talento Investigador” fellowship (2020-T2/IND-20581). BM thanks the Australian Institute of Nuclear Science and Engineering for a scholarship. JPK would like to thank Defense Research and Development Organization (DRDO), Ministry of Defense, Govt. Of India for the financial support under grant No.DRDO/18/1801/2016/01038:ACREHM-PHASEIII. G.V acknowledges the Institute of Eminence, University of Hyderabad UoH-IoE-RC3-21-046 for financial support and CMSD, University of Hyderabad, for providing the computational facilities.en_AU
dc.identifier.articlenumber123531en_AU
dc.identifier.citationSaura-Múzquiz, M., Mullens, B. G., Avdeev, M., Jharapla, P. K., Vaitheeswaran, G., Gupta, M. K., Mittal, R., & Kennedy, B. J. (2022). Experimental and computational insights into the anomalous thermal expansion of (NH4)ReO4. Journal of Solid State Chemistry, 315, 123531. doi:10.1016/j.jssc.2022.123531en_AU
dc.identifier.issn0022-4596en_AU
dc.identifier.journaltitleJournal of Solid State Chemistryen_AU
dc.identifier.urihttps://doi.org/10.1016/j.jssc.2022.123531en_AU
dc.identifier.urihttps://apo.ansto.gov.au/handle/10238/15507en_AU
dc.identifier.volume315en_AU
dc.languageEnglishen_AU
dc.language.isoenen_AU
dc.publisherElsevieren_AU
dc.titleExperimental and computational insights into the anomalous thermal expansion of (Nh4)Reo4en_AU
dc.typeJournal Articleen_AU
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