ORLOVA, Maria; PERFLER, Lukas; TRIBUS, Martina; SALNIKOV, Petr; GLORIEUX, Benoit; ORLOVA, Albina

doi:10.1016/j.jssc.2015.12.014

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ORLOVA, Maria
Institute of Mineralogy and Petrography

PERFLER, Lukas
Institute of Mineralogy and Petrography

TRIBUS, Martina
Institute of Mineralogy and Petrography

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Journal of Solid State Chemistry. 2016, vol. 235, p. 36-42

Elsevier

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In this work we investigated the structural behaviour of a CaMn0.5Zr1.5(PO4)3. Due to the presence of divalent Mn2+ cations this compound can possess interesting luminescence properties. It was recently understood that this phosphate undergoes a temperature induced irreversible phase transition in the range of 800–875 °C. It has also been shown that the 3d–3d luminescence of Mn2+ increases 10 fold for the high temperature polymorph. To determine the Mn environment structural investigations of both phases have been performed by the X-ray powder diffraction and Raman spectroscopy methods. The low temperature modification adopts the trigonal NZP structure type with a slightly lower symmetry (space group R32, a=8.7850(2) Å, c=22.6496(7) Å, V=1514.8(1) Å3). The high temperature form in turn has orthorhombic symmetry (space group Pnma, a=6.2350(3) Å, b=6.6281(3) Å, c=14.4731(6) Å, V=598.13(5) Å3). Both structures were solved ab-initio from powder data and structural analysis was performed. In-situ and RT Raman spectra are consistent with the XRD derived structural model. Mn2+ cations occupy different types of positions in these structures and a change in Mn coordination number (6 for LT phase, 7 for HT phase) results in different Mn–O bond lengths. These differences may explain the change in the optical properties between the polymorphs.< Réduire

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Phosphates

Phase transition

Crystal structure

X-ray powder diffraction

Ab-initio structure solution

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Temperature induced phase transition of CaMn0.5Zr1.5(PO4)3 phosphate

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