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
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/38555
Title:
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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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Author:
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Santamaría Pérez, David
Gomis Hilario, Oscar
Sans, Juan Ángel
Ortiz, H. M.
Vegas, Ángel
Errandonea, Daniel
Ruiz-Fuertes, Javier
Martínez-García, Domingo
García-Domene, B.
Pereira, ALJ
Manjón Herrera, Francisco Javier
Rodríguez-Hernández, Placida
Muñoz, A.
Piccinelli, F.
Bettinelli, M.
Popescu, C.
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UPV Unit:
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Universitat Politècnica de València. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada
Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada
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Issued date:
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Abstract:
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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 ...[+]
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.
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Subjects:
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High-pressure behavior
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Augmented-wave method
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Structure carbonates
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Crystal-structures
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Cations
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Transition
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Oxides
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FeBO3
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Metal refinement
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Copyrigths:
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Reserva de todos los derechos
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Source:
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Journal of Physical Chemistry C. (issn:
1932-7447
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DOI:
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10.1021/jp4124259
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Publisher:
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American Chemical Society
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Publisher version:
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http://dx.doi.org/10.1021/jp4124259
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Project ID:
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info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-04/ES/CRECIMIENTO Y CARACTERIZACION DE NANOESTRUCTURAS DE OXIDOS METALICOS BAJO ALTAS PRESIONES/
...[+]
info:eu-repo/grantAgreement/MICINN//MAT2010-21270-C04-04/ES/CRECIMIENTO Y CARACTERIZACION DE NANOESTRUCTURAS DE OXIDOS METALICOS BAJO ALTAS PRESIONES/
info:eu-repo/grantAgreement/UPV//PAID-05-11-UPV2011-0914/
info:eu-repo/grantAgreement/GVA//ACOMP%2F2013%2F012/ES/Crecimiento y Caracterizacion de Nanocristales de Oxidos Metalicos Bajo Altas Presiones/
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/
info:eu-repo/grantAgreement/MEC//CSD2007-00045/ES/MATERIA A ALTA PRESION/
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/
info:eu-repo/grantAgreement/UPV//PAID-06-11-UPV2011-0966/
info:eu-repo/grantAgreement/MICINN//CTQ2009-14596-C02-01/ES/Compresibilidad de Materiales/
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Description:
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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
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Thanks:
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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 ...[+]
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.
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Type:
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Artículo
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