Edge-sharing BO₄ tetrahedra and penta-coordinated silicon in the high-pressure modification of NaBSi₃O₈

Title data

Gorelova, Liudmila ; Pakhomova, Anna ; Aprilis, Georgios ; Yin, Yuqing ; Laniel, Dominique ; Winkler, Björn ; Krivovichev, Sergey ; Pekov, Igor ; Dubrovinskaia, Natalia ; Dubrovinsky, Leonid:
Edge-sharing BO₄ tetrahedra and penta-coordinated silicon in the high-pressure modification of NaBSi₃O₈.
In: Inorganic Chemistry Frontiers. Vol. 9 (2022) Issue 8 . - pp. 1735-1742.
ISSN 2052-1553
DOI: https://doi.org/10.1039/D2QI00101B

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Abstract in another language

The high-pressure behavior of the borosilicate reedmergnerite NaBSi3O8 has been studied using in situ single-crystal X-ray diffraction and Raman spectroscopy up to 35 GPa. The crystal structure of NaBSi3O8 contracts homogeneously upon compression up to 12 GPa, while at higher pressures it undergoes two phase transitions. Above 16 GPa the unit-cell volume is doubled, whereas the coordination numbers of all cations and the structural topology are preserved. Above 25 GPa the crystal structure of NaBSi3O8 contains extremely rare dimers of edge-sharing BO4 tetrahedra and earlier unknown Si2O5 groups consisting of edge-sharing SiO5 square pyramids. The structural model was corroborated by DFT calculations. This HP modification results in the first example of a borosilicate compound with edge-sharing BO4 tetrahedra.

Further data

Item Type:	Article in a journal
Refereed:	Yes
Institutions of the University:	Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Professor Materials Physics and Technology at Extreme Conditions Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Professor Materials Physics and Technology at Extreme Conditions > Professor Materials Physics and Technology at Extreme Conditions - Univ.-Prof. Dr. Natalia Doubrovinckaia Faculties Faculties > Faculty of Mathematics, Physics und Computer Science Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Result of work at the UBT:	Yes
DDC Subjects:	500 Science > 530 Physics
Date Deposited:	29 Apr 2022 06:21
Last Modified:	29 Apr 2022 08:24
URI:	https://eref.uni-bayreuth.de/id/eprint/69463