Compressibility Systematics of Calcite-Type Borates: An Experimental and Theoretical Structural Study on ABO3 (A = Al, Sc, Fe, and In)

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• 作者：David Santamar铆a-P茅rez ; Oscar Gomis ; Juan Angel Sans ; Henry. M. Ortiz ; 脕ngel Vegas ; Daniel Errandonea ; Javier Ruiz-Fuertes ; Domingo Martinez-Garcia ; Braulio Garcia-Domene ; Andr茅 L. J. Pereira ; Francisco Javier Manj贸n ; Placida Rodr铆guez-Hern谩ndez ; Alfonso Mu帽oz ; Fabio Piccinelli ; Marco Bettinelli ; Catalin Popescu
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：February 27, 2014
• 年：2014
• 卷：118
• 期：8
• 页码：4354-4361
• 全文大小：435K
• 年卷期：v.118,no.8(February 27, 2014)
• ISSN：1932-7455

文摘

The structural properties of calcite-type orthoborates ABO₃ (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 [AO₆] 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.