دورية
Compressibility Systematics of Calcite-Type Borates: An Experimental and Theoretical Structural Study on ABO3(A = Al, Sc, Fe, and In)
| العنوان: | Compressibility Systematics of Calcite-Type Borates: An Experimental and Theoretical Structural Study on ABO3(A = Al, Sc, Fe, and In) |
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| المؤلفون: | Santamaría-Pérez, David, Gomis, Oscar, Sans, Juan Angel, Ortiz, Henry. M., Vegas, Ángel, Errandonea, Daniel, Ruiz-Fuertes, Javier, Martinez-Garcia, Domingo, Garcia-Domene, Braulio, Pereira, André L. J., Manjón, Francisco Javier, Rodríguez-Hernández, Placida, Muñoz, Alfonso, Piccinelli, Fabio, Bettinelli, Marco, Popescu, Catalin |
| المصدر: | The Journal of Physical Chemistry - Part C; February 2014, Vol. 118 Issue: 8 p4354-4361, 8p |
| مستخلص: | 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 initiototal-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 caxis is roughly three times that along the aaxis. 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. |
| قاعدة البيانات: | Supplemental Index |
Find this issue from the American Chemical Society | تدمد: | 19327447 19327455 |
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| DOI: | 10.1021/jp4124259 |