期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 248, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2020.119130
关键词
Barium silicates; Sanbornite; Low-BaSi2O5; Ba5Si8O21; Raman spectroscopy; Rietveld refinement; DFT calculations
类别
资金
- Generalitat Valenciana [2018/064]
- Universitat Jaume I [UJI-B2019-30]
- Ministerio de Ciencia, Innovacion y Universidades (Spain) [PGC2018-094417-B-I00]
- Sao Paulo Research Foundation (FAPESP) [2016/18567-5, 2019/12383-8]
- CNPq
- CAPES
- FAPESP [2013/07793-6]
The vibrational properties of sanbornite and Ba5Si8O21 were analyzed through theoretical and experimental approaches, showing strong correlations with Si-O bond length and potential for tracking in situ reactions using Raman spectroscopy.
We report here the analysis of vibrational properties of the sanbornite (low-BaSi2O5) and Ba5Si8O21 using theoretical and experimental approaches, as well as results of high temperature experiments up to 1100-1150 degrees C. The crystal parameters derived from Rietveld refinement and calculations show excellent agreement, within 4%, while the absolute mean difference between the theoretical and experimental results for the IR and Raman vibrational frequencies was <6 cm(-1). The temperature-dependent Raman study renders that both sanbornite and Ba5Si8O21 display specific Ba and Si sites and their Ba-O and Si-O bonds. In the case of the stretching modes assigned to specific Si sites, the frequency dependence on the Si-O bond length exhibited very strong correlations. Both phases showed that for a change of 0.01 angstrom, the vibrational mode shifted 10 +/- 2 cm(-1). These results are promising for using Raman spectroscopy to track in situ reactions under a wide variety of conditions, especially during crystallization. (C) 2020 Elsevier B.V. All rights reserved.
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