Compressibility systematics of calcite-type borates: an experimental and theoretical structural study on ABO3 (A = Al, Sc, Fe, and In)

DOI: 10.1021/jp4124259

Authors: David Santamaría-Pérez (Universidad de Valencia) , Oscar Gomis (Universidad Politécnica de Valencia) , Juan Angel Sans Tresserras (Universidad de Valencia) , Henry. M. Ortiz (Universidad Politécnica de Valencia) , Ángel Vegas (Universidad de Burgos) , Daniel Errandonea (Universidad de Valencia) , Javier Ruiz-Fuertes (Universidad de Valencia) , Domingo Martinez-Garcia (Universidad de Valencia) , Braulio Garcia-Domene (Universidad de Valencia) , André Luis De Jesus Pereira (Universidad Politécnica de Valencia) , Francisco Javier Manjón (Universidad Politécnica de Valencia) , Placida Rodríguez-Hernández (Universidad de La Laguna) , Alfonso Muñoz (Universidad de La Laguna) , Fabio Piccinelli (University of Verona and INSTM) , Marco Bettinelli (University of Verona and INSTM) , Catalin Popescu (ALBA Synchrotron Light Facility)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The Journal Of Physical Chemistry C , VOL 118 (8) , PAGES 4354 - 4361

State: Published (Approved)
Published: February 2014

Abstract: 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.

Journal Keywords: Cations; Chemical structure; Compressibility; Crystal structure; Inorganic carbon compounds

Subject Areas: Materials, Chemistry


Instruments: I15-Extreme Conditions

Other Facilities: ALBA (MSPD beamline21)

Added On: 03/04/2014 11:23

Discipline Tags:

Physical Chemistry Chemistry Materials Science Inorganic Chemistry

Technical Tags:

Diffraction X-ray Powder Diffraction