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American Chemical Society, Journal of Physical Chemistry C, 8(118), p. 4354-4361, 2014

DOI: 10.1021/jp4124259

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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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This paper is available in a repository.

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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/jp4124259 ; 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. ; Spanish government MEC MAT2010-21270-C04-01/03/04 CTQ2009-14596-C02-01 ; MALTA Consolider Ingenio 2010 Project CSD2007-00045 ; Generalitat Valenciana GVA-ACOMP-2013-1012 ; Vicerrectorado de Investigacion y Desarrollo of the Universidad Politecnica de Valencia UPV2011-0914 PAID-05-11 UPV2011-0966 PAID-06-11 ; Juan de la Cierva fellowship ; FPI ; Santamaria-Perez, David; Gomis, Oscar; Sans, Juan Angel; et ál. (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. 118:4354-4361. doi:10.1021/jp4124259. ; Senia ; 4354 ; 4361 ; 118 ; 8