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Experimental and Theoretical Study of SbPO4 under Compression

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Experimental and Theoretical Study of SbPO4 under Compression

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dc.contributor.author Pereira, André Luis de Jesus es_ES
dc.contributor.author Santamaria-Pérez, David es_ES
dc.contributor.author Vilaplana Cerda, Rosario Isabel es_ES
dc.contributor.author Errandonea, Daniel es_ES
dc.contributor.author Popescu, Catalin es_ES
dc.contributor.author Da Silva, Estelina Lora es_ES
dc.contributor.author Sans-Tresserras, Juan Ángel es_ES
dc.contributor.author Rodríguez-Carvajal, Juan es_ES
dc.contributor.author Muñoz, Alfonso es_ES
dc.contributor.author Rodríguez-Hernández, Plácida es_ES
dc.contributor.author Mujica, Andres es_ES
dc.contributor.author Radescu, Silvana Elena es_ES
dc.contributor.author Beltrán, Armando es_ES
dc.contributor.author Otero-de-la-Roza, Alberto es_ES
dc.contributor.author Nalin, Marcelo es_ES
dc.contributor.author Mollar García, Miguel Alfonso es_ES
dc.contributor.author Manjón, Francisco-Javier es_ES
dc.date.accessioned 2021-02-19T04:33:53Z
dc.date.available 2021-02-19T04:33:53Z
dc.date.issued 2020-01-06 es_ES
dc.identifier.issn 0020-1669 es_ES
dc.identifier.uri http://hdl.handle.net/10251/161854
dc.description This document is the Accepted Manuscript version of a Published Work that appeared in final form in Inorganic Chemistry, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.inorgchem.9b02268. es_ES
dc.description.abstract [EN] SbPO4 is a complex monoclinic layered material characterized by a strong activity of the nonbonding lone electron pair (LEP) of Sb. The strong cation LEP leads to the formation of layers piled up along the a axis and linked by weak SbO electrostatic interactions. In fact, Sb has 4-fold coordination with O similarly to what occurs with the P-O coordination, despite the large difference in ionic radii and electronegativity between both elements. Here we report a joint experimental and theoretical study of the structural and vibrational properties of SbPO4 at high pressure. We show that SbPO4 is not only one of the most compressible phosphates but also one of the most compressible compounds of the ABO(4) family. Moreover, it has a considerable anisotropic compression behavior, with the largest compression occurring along a direction close to the a axis and governed by the compression of the LEP and the weak interlayer Sb-O bonds. The strong compression along the a axis leads to a subtle modification of the monoclinic crystal structure above 3 GPa, leading from a 2D to a 3D material. Moreover, the onset of a reversible pressure-induced phase transition is observed above 9 GPa, which is completed above 20 GPa. We propose that the high-pressure phase is a triclinic distortion of the original monoclinic phase. The understanding of the compression mechanism of SbPO4 can aid to improve the ion intercalation and catalytic properties of this layered compound. es_ES
dc.description.sponsorship The authors acknowledge financial support from the Brazilian Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq - 159754/2018-6, 307199/2018-5, 422250/20163, 201050/2012-9), FAPESP (2013/07793-6), Spanish Ministerio de Economia y Competitividad (MINECO) under projects MALTA Consolider Ingenio 2010 network (MAT2015-71070-REDC and RED2018-102612-T), MAT2016-75586-C4-1/2/3-P, PGC2018-097520-A-I00, FIS2017-83295-P, and PGC2018-094417-B-I00 from Generalitat Valenciana under project PROMETEO/2018/123, and the European Comission under project COMEX. D.S.-P., JA.S., and A.O.d.l.R. acknowledge "Ramim y Cajal" Fellowships for financial support (RyC-2014-15643, RYC-2015-17482, and RyC-2016-20301, respectively). E.L.d. S., A.M., A.B., and P.R-.H. acknowledge computing time provided by Red Espanola de SupercomputaciOn (RES) and MALTA-Cluster. es_ES
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation.ispartof Inorganic Chemistry es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject.classification FISICA APLICADA es_ES
dc.title Experimental and Theoretical Study of SbPO4 under Compression es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1021/acs.inorgchem.9b02268 es_ES
dc.relation.projectID info:eu-repo/grantAgreement/EC/H2020/785789/EU/COmputational Modelling for EXtreme conditions/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/CNPq//201050%2F2012-9/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/FAPESP//2013%2F07793-6/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/AEI//RED2018-102612-T/ES/MALTA‐CONSOLIDER TEAM/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2016-75586-C4-1-P/ES/OXIDOS METALICOS BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN, NANOCRISTALES Y CAPAS DELGADAS CON APLICACIONES TECNOLOGICAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2016-75586-C4-2-P/ES/COMPUESTOS ABO3 Y A2X3 EN CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2016-75586-C4-3-P/ES/ESTUDIO AB INITIO DE COMPUESTOS ABX4, ABO3, A2X3, PEROVSKITAS Y NANOMATERIALES BAJO CONDICIONES EXTREMAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//MAT2015-71070-REDC/ES/MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAM/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/GVA//PROMETEO%2F2018%2F123/ES/Materiales avanzados para el uso eficiente de la energia (EFIMAT)/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-094417-B-I00/ES/APROXIMACIONES RACIONALES PARA EL DISEÑO DE NUEVOS MATERIALES MEDIANTE LA COMBINACION DE TEORIA Y EXPERIMENTO/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/CNPq//159754%2F2018-6/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/CNPq//307199%2F2018-5/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/CNPq//422250%2F20163/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PGC2018-097520-A-I00/ES/ESTABILIDAD ESTRUCTURAL Y REACTIVIDAD DE DIOXIDO DE CARBONO Y CARBONATOS A ALTAS PRESIONES Y ALTAS TEMPERATURAS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//RYC-RYC-2014-15643/ES/RYC-RYC-2014-15643/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//RYC-2016-20301/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//RYC-2015-17482/ES/RYC-2015-17482/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2017-83295-P/ES/EN BUSCA DE LA REACCION DEL HELIO EN CONDICIONES EXTREMAS/ es_ES
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada es_ES
dc.description.bibliographicCitation Pereira, ALDJ.; Santamaria-Pérez, D.; Vilaplana Cerda, RI.; Errandonea, D.; Popescu, C.; Da Silva, EL.; Sans-Tresserras, JÁ.... (2020). Experimental and Theoretical Study of SbPO4 under Compression. Inorganic Chemistry. 59(1):287-307. https://doi.org/10.1021/acs.inorgchem.9b02268 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1021/acs.inorgchem.9b02268 es_ES
dc.description.upvformatpinicio 287 es_ES
dc.description.upvformatpfin 307 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 59 es_ES
dc.description.issue 1 es_ES
dc.identifier.pmid 31876414 es_ES
dc.relation.pasarela S\403086 es_ES
dc.contributor.funder Generalitat Valenciana es_ES
dc.contributor.funder Agencia Estatal de Investigación es_ES
dc.contributor.funder European Commission es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES
dc.contributor.funder Fundação de Amparo à Pesquisa do Estado de São Paulo es_ES
dc.contributor.funder Conselho Nacional de Desenvolvimento Científico e Tecnológico, Brasil es_ES
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