Identifying and explaining vibrational modes of sanbornite (low- BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical study
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Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONMetadata
Title
Identifying and explaining vibrational modes of sanbornite (low- BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical studyAuthor (s)
Date
2021Publisher
ElsevierISSN
1386-1425Bibliographic citation
GOMES, Eduardo O., et al. Identifying and explaining vibrational modes of sanbornite (low-BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical study. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, vol. 248, p. 119130Type
info:eu-repo/semantics/articlePublisher version
https://www.sciencedirect.com/science/article/pii/S1386142520311094Version
info:eu-repo/semantics/submittedVersionSubject
Abstract
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 ... [+]
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 ̊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 display21 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 Å, 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. [-]
Is part of
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, vol. 248, p. 119130Funder Name
Generalitat Valenciana for the Santiago Grisolia program | Universitat Jaume I | Ministerio de Ciencia, Innovación y Universidades | São Paulo Research Foundation (FAPESP)
Project code
2018/064 | UJI-B2019-30 | PGC2018-094417-B-I00 | 2016/18567-5 | 2019/12383-8 | 2013/07793-6
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