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Structural study of polymorphism and thermal behavior of CaZr(PO4)2

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 10-6K-1. This value stems from a combination of several mechanisms, including Coulombic repulsion and bridging oxygen rocking motion.
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Submitted on : Monday, February 23, 2015 - 12:31:11 PM
Last modification on : Monday, December 14, 2020 - 9:44:03 AM
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Damien Bregiroux, Gilles Wallez, Karin Popa. Structural study of polymorphism and thermal behavior of CaZr(PO4)2. Solid State Sciences, Elsevier, 2015, 41, pp.43-47. ⟨10.1016/j.solidstatesciences.2015.02.004⟩. ⟨hal-01118111⟩



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