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dc.contributor.author | Santamaría Pérez, David | es_ES |
dc.contributor.author | Gomis Hilario, Oscar | es_ES |
dc.contributor.author | Sans, Juan Ángel | es_ES |
dc.contributor.author | Ortiz, H. M. | es_ES |
dc.contributor.author | Vegas, Ángel | es_ES |
dc.contributor.author | Errandonea, Daniel | es_ES |
dc.contributor.author | Ruiz-Fuertes, Javier | es_ES |
dc.contributor.author | Martínez-García, Domingo | es_ES |
dc.contributor.author | García-Domene, B. | es_ES |
dc.contributor.author | Pereira, ALJ | es_ES |
dc.contributor.author | Manjón Herrera, Francisco Javier | es_ES |
dc.contributor.author | Rodríguez-Hernández, Placida | es_ES |
dc.contributor.author | Muñoz, A. | es_ES |
dc.contributor.author | Piccinelli, F. | es_ES |
dc.contributor.author | Bettinelli, M. | es_ES |
dc.contributor.author | Popescu, C. | es_ES |
dc.date.accessioned | 2014-07-03T14:58:42Z | |
dc.date.issued | 2014-02-27 | |
dc.identifier.issn | 1932-7447 | |
dc.identifier.uri | http://hdl.handle.net/10251/38555 | |
dc.description | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry C , copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/jp4124259 | es_ES |
dc.description.abstract | The structural properties of calcite-type orthoborates ABO(3) (A = Al, Fe, Sc, and In) have been investigated at high pressures up to 32 GPa. They were studied experimentally using synchrotron powder X-ray diffraction and theoretically by means of ab initio total-energy calculations. We found that the calcite-type structure remains stable up to the highest pressure explored in the four studied compounds. Experimental and calculated static geometries (unit-cell parameters and internal coordinates), bulk moduli, and their pressure derivatives are in good agreement. The compressibility along the c axis is roughly three times that along the a axis. Our data clearly indicate that the compressibility of borates is dominated by that of the [AO(6)] octahedral group and depends on the size of the trivalent A cations. An analysis of the relationship between isomorphic borates and carbonates is also presented, which points to the potentiality of considering borates as chemical analogues of the carbonate mineral family. | es_ES |
dc.description.sponsorship | This study was supported by the Spanish government MEC under Grant Nos.: MAT2010-21270-C04-01/03/04 and CTQ2009-14596-C02-01, by MALTA Consolider Ingenio 2010 Project (CSD2007-00045), by Generalitat Valenciana (GVA-ACOMP-2013-1012), and by the Vicerrectorado de Investigacion y Desarrollo of the Universidad Politecnica de Valencia (UPV2011-0914 PAID-05-11 and UPV2011-0966 PAID-06-11). We thank ALBA and Diamond synchrotrons for providing beamtime for the XRD experiments. A.M. and P.R-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster. J.A.S. and B.G.-D. acknowledge Juan de la Cierva fellowship and FPI programs for financial support. We are gratefully indebted to Dr. Capponi and Dr. Diehl for supplying us single crystals of AlBO<INF>3</INF> and FeBO<INF>3</INF>, respectively. | en_EN |
dc.language | Inglés | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation.ispartof | Journal of Physical Chemistry C | es_ES |
dc.rights | Reserva de todos los derechos | es_ES |
dc.subject | High-pressure behavior | es_ES |
dc.subject | Augmented-wave method | es_ES |
dc.subject | Structure carbonates | es_ES |
dc.subject | Crystal-structures | es_ES |
dc.subject | Cations | es_ES |
dc.subject | Transition | es_ES |
dc.subject | Oxides | es_ES |
dc.subject | FeBO3 | es_ES |
dc.subject | Metal refinement | es_ES |
dc.subject.classification | FISICA APLICADA | es_ES |
dc.title | Compressibility systematics of calcite-type borates : An experimental and theoretical structural study on ABO3 (A = Al, Sc, Fe and In) | es_ES |
dc.type | Artículo | es_ES |
dc.identifier.doi | 10.1021/jp4124259 | |
dc.relation.projectID | info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-04/ES/CRECIMIENTO Y CARACTERIZACION DE NANOESTRUCTURAS DE OXIDOS METALICOS BAJO ALTAS PRESIONES/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/UPV//PAID-05-11-UPV2011-0914/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/GVA//ACOMP%2F2013%2F012/ES/Crecimiento y Caracterizacion de Nanocristales de Oxidos Metalicos Bajo Altas Presiones/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-03/ES/MATERIALES, NANOMATERIALES Y AGREGRADOS BAJO CONDICIONES EXTREMAS. PROPIEDADES ELECTRONICAS Y DINAMICAS DESDE METODOS AB INITIO/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MEC//CSD2007-00045/ES/MATERIA A ALTA PRESION/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-01/ES/SINTESIS Y CARACTERIZACION OPTICA, ELECTRONICA, ESTRUCTURAL Y VIBRACIONAL DE NUEVOS MATERIALES BAJO CONDICIONES EXTREMAS DE PRESION Y TEMPERATURA/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/UPV//PAID-06-11-UPV2011-0966/ | es_ES |
dc.relation.projectID | info:eu-repo/grantAgreement/MICINN//CTQ2009-14596-C02-01/ES/Compresibilidad de Materiales/ | es_ES |
dc.rights.accessRights | Abierto | 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.contributor.affiliation | Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada | es_ES |
dc.description.bibliographicCitation | Santamaría Pérez, D.; Gomis Hilario, O.; Sans, JÁ.; Ortiz, HM.; Vegas, Á.; Errandonea, D.; Ruiz-Fuertes, J.... (2014). Compressibility systematics of calcite-type borates : An experimental and theoretical structural study on ABO3 (A = Al, Sc, Fe and In). Journal of Physical Chemistry C. 118(8):4354-4361. https://doi.org/10.1021/jp4124259 | es_ES |
dc.description.accrualMethod | S | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1021/jp4124259 | es_ES |
dc.description.upvformatpinicio | 4354 | es_ES |
dc.description.upvformatpfin | 4361 | es_ES |
dc.type.version | info:eu-repo/semantics/publishedVersion | es_ES |
dc.description.volume | 118 | es_ES |
dc.description.issue | 8 | es_ES |
dc.relation.senia | 255328 | |
dc.contributor.funder | Ministerio de Educación y Ciencia | es_ES |
dc.contributor.funder | Generalitat Valenciana | es_ES |
dc.contributor.funder | Ministerio de Ciencia e Innovación | es_ES |
dc.contributor.funder | Universitat Politècnica de València | es_ES |