The crystal structure of the high-pressure polymorph of meyerhofferite, ideally Ca2B6O6(OH)102(H2O), has been determined by means of single-crystal synchrotron X-ray diffraction data. Meyerhofferite undergoes a first-order isosymmetric phase transition to meyerhofferite-II, bracketed between 3.15 and 3.75 GPa, with a large volume discontinuity. The phase transition is marked by an increase in the coordination number of the boron B1 site, from III to IV, leading to a more interconnected and less compressible structure. The main structural differences between the two polymorphs and the P-induced deformation mechanisms at the atomic scale are discussed.

Crystal structure of the high-P polymorph of Ca2B6O6(OH)102(H2O) (meyerhofferite) / D. Comboni, T. Poreba, F. Pagliaro, T. Battiston, P. Lotti, G.D. Gatta, G. Garbarino, M. Hanfland. - In: ACTA CRYSTALLOGRAPHICA. SECTION B, STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS. - ISSN 2052-5206. - 77:6(2021), pp. B77.1-B77.6. [10.1107/s2052520621009768]

Crystal structure of the high-P polymorph of Ca2B6O6(OH)102(H2O) (meyerhofferite)

F. Pagliaro
Membro del Collaboration Group
;
T. Battiston
Membro del Collaboration Group
;
P. Lotti
Funding Acquisition
;
G.D. Gatta
Writing – Review & Editing
;
2021

Abstract

The crystal structure of the high-pressure polymorph of meyerhofferite, ideally Ca2B6O6(OH)102(H2O), has been determined by means of single-crystal synchrotron X-ray diffraction data. Meyerhofferite undergoes a first-order isosymmetric phase transition to meyerhofferite-II, bracketed between 3.15 and 3.75 GPa, with a large volume discontinuity. The phase transition is marked by an increase in the coordination number of the boron B1 site, from III to IV, leading to a more interconnected and less compressible structure. The main structural differences between the two polymorphs and the P-induced deformation mechanisms at the atomic scale are discussed.
meyerhofferite; borates; B-rich aggregates; high pressure; phase transition.
Settore GEO/09 - Georisorse Miner.Appl.Mineral.-Petrogr.per l'amb.e i Beni Cul
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/881933
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