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Journal Articles Solid State Sciences Year : 2015

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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Cristallography
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Dates and versions

hal-01118111 , version 1 (23-02-2015)

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Damien Bregiroux, Gilles Wallez, Karin Popa. Structural study of polymorphism and thermal behavior of CaZr(PO4)2. Solid State Sciences, 2015, 41, pp.43-47. ⟨10.1016/j.solidstatesciences.2015.02.004⟩. ⟨hal-01118111⟩
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