Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure prediction

We have characterized the high-pressure behavior of -SnWO4. The compound has been studied up to 30 GPa using a diamond-anvil cell and synchrotron powder X-ray diffraction. We report evidence of two structural phase transitions in the pressure range covered in our study, and we propose a crystal stru...

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Authors: Diaz-Anichtchenko, D., Ibañez-Insa, Jordi, Botella Asunción, Pablo, Oliva Vidal, Robert, Kuzmin, Alexei, Wang, Li, Li, Yuwei, Muñoz, Alfonso, Alabarse, F., Errandonea, Daniel
Format: article
Status:Published version
Publication Date:2025
Country:España
Institution:Consejo Superior de Investigaciones Científicas (CSIC)
Repository:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/409011
Online Access:http://hdl.handle.net/10261/409011
Access Level:Open access
Keyword:High-pressure
Crystal structure
Phase transition
X-ray diffraction
Density-functional theory
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spelling Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure predictionDiaz-Anichtchenko, D.Ibañez-Insa, JordiBotella Asunción, PabloOliva Vidal, RobertKuzmin, AlexeiWang, LiLi, YuweiMuñoz, AlfonsoAlabarse, F.Errandonea, DanielHigh-pressureCrystal structurePhase transitionX-ray diffractionDensity-functional theoryWe have characterized the high-pressure behavior of -SnWO4. The compound has been studied up to 30 GPa using a diamond-anvil cell and synchrotron powder X-ray diffraction. We report evidence of two structural phase transitions in the pressure range covered in our study, and we propose a crystal structure for the two high-pressure phases. The first one, observed around 12.9 GPa, has been obtained combining indexation using DICVOL and density-functional theory calculations. The second high-pressure phase, observed around 17.5 GPa, has been determined by using the CALYPSO code, the prediction of which was supported by a Le Bail fit to the experimental X-ray diffraction patterns. The proposed structural sequence involves two successive collapses of the unit-cell volume and an increase in the coordination number of Sn and W atoms. The room-temperature equations of state, the principal axes of compression and their compressibility, the elastic constants, and the elastic moduli are reported for -SnWO4 and for the two high-pressure phases.D.E. and A.M. gratefully acknowledge the financial support from the Spanish Research Agency (AEI) and Spanish Ministry of Science and Investigation (MCIN) under Projects PID2022-138076NB-C41/C44 and RED2022-134388-T (DOI: 10.13039/501100011033). D.E. would also like to thank the financial support of Generalitat Valenciana under grants PROMETEO CIPROM/2021/075-GREENMAT and MFA/2022/007. This study forms part of the Advanced Materials program and is supported by MCIN with funding from European Union Next Generation EU (PRTR-C17.I1) and by the Generalitat Valenciana. This study also was supported by the Foundation of Hebei Educational Committee in China (Grant No. BJK2023066). The authors thank Elettra synchrotron for providing beam time for the HP XRD experiments (Proposal 20230054).Peer reviewedElsevierMinisterio de Ciencia e Innovación (España)Agencia Estatal de Investigación (España)Generalitat ValencianaHebei ProvinceConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202520252025info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/409011reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-138076NB-C41info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-138076NB-C44info:eu-repo/grantAgreement/AEI//RED2022-134388-TThe underlying dataset has been published as supplementary material of the article in the publisher platform at DOI https://doi.org/10.1016/j.physb.2024.416666https://doi.org/10.1016/j.physb.2024.416666Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/4090112026-05-22T06:33:51Z
dc.title.none.fl_str_mv Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure prediction
title Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure prediction
spellingShingle Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure prediction
Diaz-Anichtchenko, D.
High-pressure
Crystal structure
Phase transition
X-ray diffraction
Density-functional theory
title_short Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure prediction
title_full Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure prediction
title_fullStr Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure prediction
title_full_unstemmed Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure prediction
title_sort Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure prediction
dc.creator.none.fl_str_mv Diaz-Anichtchenko, D.
Ibañez-Insa, Jordi
Botella Asunción, Pablo
Oliva Vidal, Robert
Kuzmin, Alexei
Wang, Li
Li, Yuwei
Muñoz, Alfonso
Alabarse, F.
Errandonea, Daniel
author Diaz-Anichtchenko, D.
author_facet Diaz-Anichtchenko, D.
Ibañez-Insa, Jordi
Botella Asunción, Pablo
Oliva Vidal, Robert
Kuzmin, Alexei
Wang, Li
Li, Yuwei
Muñoz, Alfonso
Alabarse, F.
Errandonea, Daniel
author_role author
author2 Ibañez-Insa, Jordi
Botella Asunción, Pablo
Oliva Vidal, Robert
Kuzmin, Alexei
Wang, Li
Li, Yuwei
Muñoz, Alfonso
Alabarse, F.
Errandonea, Daniel
author2_role author
author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (España)
Agencia Estatal de Investigación (España)
Generalitat Valenciana
Hebei Province
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv High-pressure
Crystal structure
Phase transition
X-ray diffraction
Density-functional theory
topic High-pressure
Crystal structure
Phase transition
X-ray diffraction
Density-functional theory
description We have characterized the high-pressure behavior of -SnWO4. The compound has been studied up to 30 GPa using a diamond-anvil cell and synchrotron powder X-ray diffraction. We report evidence of two structural phase transitions in the pressure range covered in our study, and we propose a crystal structure for the two high-pressure phases. The first one, observed around 12.9 GPa, has been obtained combining indexation using DICVOL and density-functional theory calculations. The second high-pressure phase, observed around 17.5 GPa, has been determined by using the CALYPSO code, the prediction of which was supported by a Le Bail fit to the experimental X-ray diffraction patterns. The proposed structural sequence involves two successive collapses of the unit-cell volume and an increase in the coordination number of Sn and W atoms. The room-temperature equations of state, the principal axes of compression and their compressibility, the elastic constants, and the elastic moduli are reported for -SnWO4 and for the two high-pressure phases.
publishDate 2025
dc.date.none.fl_str_mv 2025
2025
2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/409011
url http://hdl.handle.net/10261/409011
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-138076NB-C41
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2022-138076NB-C44
info:eu-repo/grantAgreement/AEI//RED2022-134388-T
The underlying dataset has been published as supplementary material of the article in the publisher platform at DOI https://doi.org/10.1016/j.physb.2024.416666
https://doi.org/10.1016/j.physb.2024.416666
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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