Structure of strontium tellurite glass, anti-glass and crystalline phases by high-energy X-ray diffraction, reverse Monte Carlo and Rietveld analysis

Abstract: The structures of xSrO-(100 - x)TeO2 (x = 5, 7.5, 8.5 and 10 mol.%) glass, anti-glass and crystalline samples were studied by high-energy X-ray diffraction (HEXRD), reverse Monte Carlo (RMC) simulations, atomic pair distribution function analysis and Fullprof Rietveld refinement. The atomic pair distributions show the first peak at 1.90 Å due to the Te-O equatorial bonds and the Te-O peak is asymmetrical due to the range of Te-O bond lengths in glass, anti-glass and crystalline samples. The short-range structural properties of glasses such as Te-O bond lengths, Te-O speciation, Te-Te distances and O-Te-O bond angle distributions were determined by RMC simulations. The average Te-O coordination number (NTe-O) for 5SrO-95TeO2 glass is 3.93 which decreases to 3.59 on increasing the SrO concentration to 10 mol.%. The changes in NTe-O revealed that the glass network predominantly contains TeO4 units with a small amount of TeO3 units and there is a structural transformation TeO4 ? TeO3 with an increase in SrO concentration. The O-Te-O bond angle distributions have a peak at 79° and reveal that the Oequatorial-Te-Oequatorial bonds are the most abundant linkages in the tellurite network. Two glass samples containing 7.5 and 8.5 mol.% of SrO were annealed at 350°C for 1 h to produce anti-glass phases; they were further annealed at 450°C for 4 h to transform them into crystalline phases. The anti-glass samples are disordered cubic SrTe5O11 and the disordered monoclinic SrTeO3 phases, whereas the crystalline samples contain monoclinic SrTeO3 and the orthorhombic TeO2 phases. The unit-cell parameters of the anti-glass and crystalline structures were determined by Fullprof Rietveld refinement. Thermal studies found that the glass transition temperature increases with an increase in SrO mol.% and the results on the short-range structure of glasses from Raman spectroscopy are in agreement with the RMC findings.

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 Autoría: Kaur R., Khanna A., Hirdesh , Dippel A.C., Gutowski O., González F., González-Barriuso M.,

 Fuente: Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2020, B76, Part 1, 108-121

Editorial: International Union of Crystallography

 Fecha de publicación: 01/02/2020

Nº de páginas: 14

Tipo de publicación: Artículo de Revista

DOI: 10.1107/S2052520620000025

ISSN: 2052-5192,2052-5206

Url de la publicación: https://doi.org/10.1107/S2052520620000025