Santamaría Pérez, D.; Errandonea, D.; Gomis, O.; Sans Tresserras, JÁ.; Pereira, ALJ.; Manjón Herrera, FJ.; Popescu, C.... (2015). Crystal structure of sinhalite MgAlBO4 under high pressure. Journal of Physical Chemistry C. 119(12):6777-6784. https://doi.org/10.1021/jp512131e
Por favor, use este identificador para citar o enlazar este ítem: http://hdl.handle.net/10251/66293
Title:
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Crystal structure of sinhalite MgAlBO4 under high pressure
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Author:
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Santamaría Pérez, David
Errandonea, Daniel
Gomis, O.
Sans Tresserras, Juan Ángel
Pereira, A. L. J.
Manjón Herrera, Francisco Javier
Popescu, Catalin
Rodríguez Hernández, Plácida
Muñoz, Alfonso
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UPV Unit:
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Universitat Politècnica de València. Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica - Centre de Tecnologies Físiques: Acústica, Materials i Astrofísica
Universitat Politècnica de València. Departamento de Física Aplicada - Departament de Física Aplicada
Universitat Politècnica de València. Instituto de Diseño para la Fabricación y Producción Automatizada - Institut de Disseny per a la Fabricació i Producció Automatitzada
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Issued date:
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Abstract:
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We report on high-pressure angle-dispersive X-ray diffraction data up to 27 GPa for natural MgAlBO4 sinhalite mineral and ab initio total energy calculations. The experimental bulk modulus of sinhalite is B-0 = 171(3) GPa ...[+]
We report on high-pressure angle-dispersive X-ray diffraction data up to 27 GPa for natural MgAlBO4 sinhalite mineral and ab initio total energy calculations. The experimental bulk modulus of sinhalite is B-0 = 171(3) GPa with a first-pressure derivative of B-0' = 4.2(3). A comparison with other olivine-type compounds shows that the value for B0 is 27% larger than that of Mg2SiO4 forsterite and 29% smaller than that of Al2BeO4 chrysoberyl. These differences are interpreted, on the basis of our ab initio calculations, in terms of the relative incompressibility of Al-O bonds in AlO6 octahedra (with a calculated bulk modulus of 250(1) GPa) as compared to Mg-O bonds in MgO6 octahedra (with a calculated bulk modulus of 130(1) GPa). The spatial cation distribution in the Pbnm orthorhombic unit cell and different polyhedral compressibilities entails a strong anisotropic compression comparable to that of forsterite. The axial compressibilities are 1.06(2) x 10(-3), 2.17(2) x 10(-3), and 1.30(3) x 10(-3) GPa(-1) for a, b, and c axes, respectively. The crystal chemistry of sinhalite under compression is compared to that of other olivine-like compounds. Compressibility trends and possible high-pressure phases are discussed.
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Subjects:
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Augmented-wave method
,
Powder diffraction
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Single-crystal
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Chemistry
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Olivine
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Compression
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Cations
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Spinel
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Oxides
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GPA
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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
) (eissn:
1932-7455
)
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DOI:
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10.1021/jp512131e
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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/jp512131e
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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/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/CAM//S2009%2FPPQ-1551/ES/Química a alta presión/
info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-2-P/ES/OXIDOS METALICOS ABO3 EN CONDICIONES EXTREMAS/
info:eu-repo/grantAgreement/GVA//ACOMP%2F2013%2F012/ES/Crecimiento y Caracterizacion de Nanocristales de Oxidos Metalicos Bajo Altas Presiones/
info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-1-P/ES/ORTOVANADATOS BAJO CONDICIONES EXTREMAS: SINTESIS Y CARACTERIZACION DE MATERIALES EN VOLUMEN Y NANOCRISTALES CON APLICACIONES TECNOLOGICAS/
info:eu-repo/grantAgreement/MINECO//MAT2013-46649-C4-3-P/ES/ESTUDIO AB INITIO DE OXIDO METALICOS, MATERIALES Y NANOMATERIALES BAJO CONDICIONES EXTREMAS/
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/MICINN//CTQ2009-14596-C02-01/ES/Compresibilidad de Materiales/
info:eu-repo/grantAgreement/CAM//S2009%2FPPQ-1551/
info:eu-repo/grantAgreement/MEC//CSD2007-00045/ES/MATERIA A ALTA PRESION/
info:eu-repo/grantAgreement/GVA//ACOMP%2F2014%2F243/
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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/jp512131e
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Thanks:
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This study was supported by the Spanish government MEC under Grants No: MAT2010-21270-C04-01/03/04, MAT2013-46649-C4-1/2/3-P, and CTQ2009-14596-C02-01, by the Comunidad de Madrid and European Social Fund (S2009/PPQ1551 ...[+]
This study was supported by the Spanish government MEC under Grants No: MAT2010-21270-C04-01/03/04, MAT2013-46649-C4-1/2/3-P, and CTQ2009-14596-C02-01, by the Comunidad de Madrid and European Social Fund (S2009/PPQ1551 4161893), by MALTA Consolider Ingenio 2010 project (CSD2007-00045), and by Generalitat Valenciana (GVA-ACOMP-2013-1012 and GVA-ACOMP-2014-243). Experiments were performed at MSPD beamline at ALBA Synchrotron Light Facility with the collaboration of ALBA staff A.M. and P.R-H. acknowledge computing time provided by Red Espanola de Supercomputacion (RES) and MALTA-Cluster. J.A.S. acknowledges financial support through the Juan de la Cierva fellowship. We are particularly grateful to Angel Vegas for stimulating discussions and critical reading of this manuscript.
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Type:
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Artículo
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