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Article Structure of Manganese Oxide Nanoparticles Extracted via Pair Distribution Functions Katariina Pussi 1,*, Juan Gallo 2 , Koji Ohara 3 , Enrique Carbo-Argibay 2 , Yury V. Kolen’ko 2 , Bernardo Barbiellini 1,4 , Arun Bansil 4 and Saeed Kamali 5,6,* 1 2 3 4 5 School of Engineering Science, LUT University, FI-53851 Lappeenranta, Finland; Bernardo.Barbiellini@lut.fi International Iberian Nanotechnology Laboratory, 4715-330 Braga, Portugal; juan.gallo@inl.int (J.G.); enrique.carbo@inl.int (E.C.-A.); yury.kolenko@inl.int (Y.V.K.) Japan Synchrotron Radiation Research Institute, SPring-8, 1-1-1 Kouto, Sayo-cho, Sayo-gun, Hyogo 679-5198, Japan; ohara@spring8.or.jp Physics Department, Northeastern University, Boston, MA 02115, USA; ar.bansil@northeastern.edu Mechanical, Aerospace and Biomedical Engineering Department, University of Tennessee Space Institute, Tullahoma, TN 37388, USA Department of Physics and Astronomy, Middle Tennessee State University, Murfreesboro, TN 37132, USA 6 * Correspondence: katariina.pussi@lut.fi (K.P.); skamali@etsi.edu (S.K.) Received: 27 December 2019; Accepted: 16 March 2020; Published: 18 March 2020 Abstract: The structure of nanoparticles has been difficult to determine accurately because the traditional structure methods rely on large monocrystals. Here, we discuss the structure of nanoparticles based on real-space modeling of the pair distribution function obtained by a Fourier transformation of the high-energy X-ray scattering structure factor. In particular, we consider X-ray scattering data taken from colloidal manganese oxide nanoparticles used in Lithium-ion batteries, air-purification, and biomedical systems, which are known to exist in various nanometer-sized polymorphs. Insight is thus obtained into characterizing the structural relaxation of the MnO6 octahedra, which are the key building blocks of oxide nanoparticles, important in many technologies. Keywords: nanoparticles; high energy X-ray diffraction (HE-XRD); electrodes; Li-ion batteries; air purification; contrast agent; pair distribution function (PDF) analysis 1. Introduction Among the metal oxides, manganese oxide plays a vital role in technological applications. Manganese oxide microstructures and nanostructures are used, for example, in waste-water treatment, catalysis, biomedicine, air-purification sensors, super-capacitors, and rechargeable batteries [1–8]. Transition metal oxides, especially MnO and MnO2, are good candidates for anodes in batteries as they provide high capacity and low cost and are also environmentally friendly [9–11]. X-ray scattering techniques are useful for characterizing the sizes of crystals and particles as well as their crystallographic phases, which taken together control their physical properties. These techniques are generally non-destructive and measure properties averaged over an ensemble of many particles. Most crystal structures have been determined via X-ray diffraction (XRD) experiments. The scattering pattern from a crystal typically consists of several tens or even hundreds of Bragg reflections from various atomic planes in the lattice. Crystal structures can be specified in terms of just a few variables, such as the unit cell parameters and the positions of the symmetry-independent atoms. Direct imaging techniques such as electron microscopy also provide unique opportunities for structure analysis at a more local scale and thus complement diffraction techniques [12,13]. A transmission electron microscope (TEM), for example, can provide multidimensional analysis Condens. Matter 2020, 5, 19; doi:10.3390/condmat5010019 www.mdpi.com/journal/condensedmatterPDF Image | Structure of Manganese Oxide Nanoparticles Extracted via Pair Distribution Functions
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