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Identifying and explaining vibrational modes of sanbornite (low- BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical study
dc.contributor.author | de Oliveira Gomes, Eduardo | |
dc.contributor.author | Moulton, Benjamin | |
dc.contributor.author | Rodrigues da Cunha, Thiago | |
dc.contributor.author | Gracia, Lourdes | |
dc.contributor.author | Pizani, Paulo Sergio | |
dc.contributor.author | Andres, Juan | |
dc.date.accessioned | 2021-02-18T18:21:30Z | |
dc.date.available | 2021-02-18T18:21:30Z | |
dc.date.issued | 2021 | |
dc.identifier.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. 119130 | ca_CA |
dc.identifier.issn | 1386-1425 | |
dc.identifier.uri | http://hdl.handle.net/10234/192099 | |
dc.description.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 ̊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. | ca_CA |
dc.format.extent | 29 p. | ca_CA |
dc.format.mimetype | application/pdf | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | Elsevier | ca_CA |
dc.relation.isPartOf | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2021, vol. 248, p. 119130 | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/CNE/1.0/ | * |
dc.subject | Barium silicates | ca_CA |
dc.subject | sanbornite | ca_CA |
dc.subject | low-BaSi2O5 | ca_CA |
dc.subject | Ba5Si8O21 | ca_CA |
dc.subject | Raman spectroscopy | ca_CA |
dc.subject | Rietveld refinement | ca_CA |
dc.subject | DFT calculations | ca_CA |
dc.title | Identifying and explaining vibrational modes of sanbornite (low- BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical study | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | https://doi.org/10.1016/j.saa.2020.119130 | |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | ca_CA |
dc.relation.publisherVersion | https://www.sciencedirect.com/science/article/pii/S1386142520311094 | ca_CA |
dc.type.version | info:eu-repo/semantics/submittedVersion | ca_CA |
project.funder.name | Generalitat Valenciana for the Santiago Grisolia program | ca_CA |
project.funder.name | Universitat Jaume I | ca_CA |
project.funder.name | Ministerio de Ciencia, Innovación y Universidades | ca_CA |
project.funder.name | São Paulo Research Foundation (FAPESP) | ca_CA |
oaire.awardNumber | 2018/064 | ca_CA |
oaire.awardNumber | UJI-B2019-30 | ca_CA |
oaire.awardNumber | PGC2018-094417-B-I00 | ca_CA |
oaire.awardNumber | 2016/18567-5 | ca_CA |
oaire.awardNumber | 2019/12383-8 | ca_CA |
oaire.awardNumber | 2013/07793-6 | ca_CA |
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