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Compressibility systematics of calcite-type borates : An experimental and theoretical structural study on ABO3 (A = Al, Sc, Fe and In)
Authors
Alfonso Muñoz
Anderson D. L.
+67 more
André L. J. Pereira
Avella F. J.
Balcerzyk M.
Bernal I.
Biedl A.
Birch F.
Blatov V. A.
Blöchl P. E.
Braulio Garcia-Domene
Bridgman P. W.
Capponi J. J.
Catalin Popescu
Chaminade J. P.
Cox J. R.
Daniel Errandonea
David Santamaría-Pérez
Diehl R.
Domingo Martinez-Garcia
Dudarev S. L.
Errandonea D.
Fabio Piccinelli
Fauth F.
Francisco Javier Manjón
Frogley M. D.
Gavriliuk A. G.
Hammersley A. P.
Henry. M. Ortiz
Isshiki M.
Javier Ruiz-Fuertes
Juan Angel Sans
Klotz S.
Kraus W.
Kresse G.
Kresse G.
Lai S. T.
Levin E. M.
Liu L. G.
Mao H. K.
Marco Bettinelli
Martinez-Cruz L. A.
Monkhorst H. J.
Mujica A.
Ndassa I. M.
O'Keeffe M.
Ono S.
Oscar Gomis
Perdew J. P.
Petrov M. P.
Placida Rodríguez-Hernández
Redfern S. A. T.
Rodriguez-Carvajal J.
Rondinelli J. M.
Santamaria-Perez D.
Santamaria-Perez D.
Santamaria-Perez D.
Shannon R. D.
Skinner A. J.
Smyth J. R.
Suess H. E.
Vegas A.
Vegas A.
Vegas A.
Vegas A.
Wdowik U. D.
Zhang J.
Zhang J.
Ángel Vegas
Publication date
1 January 2014
Publisher
'American Chemical Society (ACS)'
Doi
Cite
Abstract
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/jp4124259The 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.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 AlBO3 and FeBO3, respectively.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/jp4124259S43544361118
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