Crystal structure of sinhalite MgAlBO4 under high pressure

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/jp512131eWe 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.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.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/jp512131eS677767841191