Compressibility Systematics of Calcite-Type Borates: An Experimental and Theoretical Structural Study on ABO(3) (A = Al, Sc, Fe, and In)

Santamaria Perez, D.; Gomis, O.; Sans, J. A.; Ortiz, H. M.; Vegas, A.; Errandonea, D.; Ruiz Fuertes, J.; Martinez Garcia, D.; Garcia Domene, B.; Pereira, A. L. J.; Manjon, F. J.; Rodriguez Hernandez, P.; Munoz, A.; Piccinelli, Fabio; Bettinelli, Marco Giovanni; Popescu, C.

doi: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.

Titolo:	Compressibility Systematics of Calcite-Type Borates: An Experimental and Theoretical Structural Study on ABO(3) (A = Al, Sc, Fe, and In)
Autori:	D. Santamaria Perez O. Gomis J. A. Sans H. M. Ortiz A. Vegas D. Errandonea J. Ruiz Fuertes D. Martinez Garcia B. Garcia Domene A. L. J. Pereira F. J. Manjon P. Rodriguez Hernandez A. Munoz PICCINELLI, FABIO BETTINELLI, Marco Giovanni C. Popescu mostra contributor esterni nascondi contributor esterni
Data di pubblicazione:	2014
Rivista:	JOURNAL OF PHYSICAL CHEMISTRY. C
Abstract:	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.
Handle:	http://hdl.handle.net/11562/708361
Appare nelle tipologie:	01.01 Articolo in Rivista

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