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Compressibility systematics of calcite-type borates : An experimental and theoretical structural study on ABO3 (A = Al, Sc, Fe and In)

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Compressibility systematics of calcite-type borates : An experimental and theoretical structural study on ABO3 (A = Al, Sc, Fe and In)

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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 Spanish government MEC MAT2010-21270-C04-01/03/04 CTQ2009-14596-C02-01 es_ES
dc.relation MALTA Consolider Ingenio 2010 Project CSD2007-00045 es_ES
dc.relation Generalitat Valenciana GVA-ACOMP-2013-1012 es_ES
dc.relation Vicerrectorado de Investigacion y Desarrollo of the Universidad Politecnica de Valencia UPV2011-0914 PAID-05-11 UPV2011-0966 PAID-06-11 es_ES
dc.relation Juan de la Cierva fellowship es_ES
dc.relation FPI 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.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, O., Sans, J. A., Ortiz, H. M., Vegas, A., Errandonea, D., . . . Popescu, C. (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. doi: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


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