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Polymorphs of the Gadolinite-Type Borates ZrB₂O₅ and HfB₂O₅ Under Extreme Pressure

Title data

Pakhomova, Anna ; Fuchs, Birgit ; Dubrovinsky, Leonid ; Dubrovinskaia, Natalia ; Huppertz, Hubert:
Polymorphs of the Gadolinite-Type Borates ZrB₂O₅ and HfB₂O₅ Under Extreme Pressure.
In: Chemistry : a European Journal. Vol. 27 (2021) Issue 19 . - pp. 6007-6014.
ISSN 1521-3765
DOI: https://doi.org/10.1002/chem.202005244

Official URL: Volltext

Abstract in another language

Based on the results from previous high-pressure experiments on the gadolinite-type mineral datolite, CaBSiO4(OH), the behavior of the isostructural borates β-HfB2O5 and β-ZrB2O5 have been studied by synchrotron-based in situ high-pressure single-crystal X-ray diffraction experiments. On compression to 120 GPa, both borate layer-structures are preserved. Additionally, at ≈114 GPa, the formation of a second phase can be observed in both compounds. The new high-pressure modification γ-ZrB2O5 features a rearrangement of the corner-sharing BO4 tetrahedra, while still maintaining the four- and eight-membered rings. The new phase γ-HfB2O5 contains ten-membered rings including the rare structural motif of edge-sharing BO4 tetrahedra with exceptionally short B−O and B⋅⋅⋅B distances. For both structures, unusually high coordination numbers are found for the transition metal cations, with ninefold coordinated Hf4+, and tenfold coordinated Zr4+, respectively. These findings remarkably show the potential of cold compression as a low-energy pathway to discover metastable structures that exhibit new coordinations and structural motifs.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: borates; diamond anvil cell; gadolinite structure; high-pressure chemistry; synchrotron radiation
Institutions of the University: Faculties
Faculties > Faculty of Mathematics, Physics und Computer Science
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography
Faculties > Faculty of Mathematics, Physics und Computer Science > Group Material Sciences > Chair Crystallography > Chair Crystallography - Univ.-Prof. Dr. Sander van Smaalen
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
Result of work at the UBT: Yes
DDC Subjects: 500 Science > 530 Physics
Date Deposited: 12 Apr 2021 11:15
Last Modified: 27 Apr 2021 06:13
URI: https://eref.uni-bayreuth.de/id/eprint/64638