Structural study of polymorphism and thermal behavior of CaZr(PO4)2 |
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| Affiliation: | 1. Sorbonne Universités, UPMC Univ Paris 06, CNRS, Collège de France, Laboratoire de Chimie de la Matière Condensée de Paris, 11 place Marcelin Berthelot, 75005 Paris, France;2. Institut de Recherche de Chimie Paris (IRCP), CNRS – Chimie ParisTech – Paris Sciences et Lettres PSL UMR8247, 11 rue Pierre et Marie Curie, 75005 Paris, France;3. Sorbonne Universités, UPMC Univ Paris 06, France;4. “Al.I. Cuza” University, Department of Chemistry, 11-Carol I Blvd., 700506 Iasi, Romania;1. Department of Physics, Nagaland University, Lumami 798627, India;2. CEPD Division, National Chemical Laboratory, Pune 411008, India;3. Department of Chemistry, D. M. College of Science, Imphal 795001, India;4. Department of Chemistry, National Institute of Technology Manipur, Imphal 795004, India;1. Department of Packaging Engineer, Henan University of Science and Technology, Luoyang 471023, China;2. Mathematics and Statistics School, Henan University of Science and Technology, Luoyang 471023, China;1. Department of Physics, University of the Free State, P.O. Box 339, Bloemfontein ZA9300, South Africa;2. Department of Physics, Shri Mata Vaishno Devi University, Katra, 182320 J&K, India |
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| Abstract: | The crystal structure of CaZr(PO4)2 has been revised by ab initio Rietveld analysis of X-ray powder diffraction data. At room temperature, CaZr(PO4)2 crystallizes in the orthorhombic space group Pna21 (Z = 4). Differential thermal analysis suggests a reversible second order transition at 1000 °C confirmed by high temperature XRD analysis that brings out the existence of a high temperature form, very similar to the room temperature one, but more symmetrical (Pnma, Z = 4). Analysis of the crystal parameters evolution during heating reveals that CaZr(PO4)2 exhibits a quite low thermal expansion coefficient of 6.11·10−6 K−1. This value stems from a combination of several mechanisms, including Coulombic repulsion and bridging oxygen rocking motion. |
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| Keywords: | Crystal structure Thermal expansion Calcium zirconium phosphate |
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