High-Pressure Yttrium Borate oC20-YBO₃ and Yttrium Orthocarbonate hR39-Y₃(CO₄)₂ Synthesized at Megabar Pressures

Title data

Aslandukova, Alena ; Aslandukov, Andrii ; Yin, Yuqing ; Bykov, Maxim ; Cerantola, Valerio ; Pakhomova, Anna ; Dubrovinskaia, Natalia ; Dubrovinsky, Leonid:
High-Pressure Yttrium Borate oC20-YBO₃ and Yttrium Orthocarbonate hR39-Y₃(CO₄)₂ Synthesized at Megabar Pressures.
In: Inorganic Chemistry. Vol. 64 (2025) Issue 10 . - pp. 5098-5104.
ISSN 1520-510X
DOI: https://doi.org/10.1021/acs.inorgchem.4c05308

Official URL:

Abstract in another language

Two novel ternary compounds, yttrium borate oC20-YBO3 and yttrium orthocarbonate hR39-Y3(CO4)2, were synthesized at 90 and 120 GPa upon heating to about 3500 K in a laser-heated diamond anvil cell. Their crystal structures were solved and refined using in situ high-pressure synchrotron single-crystal X-ray diffraction. The crystal structure of oC20-YBO3 features previously unobserved infinite unbranched zigzag chains of corner-sharing BO4 tetrahedra. The compound hR39-Y3(CO4)2 consists of isolated [CO4]4– orthocarbonate anions and represents the first rare-earth orthocarbonate. Density functional theory calculations reproduce the structures of the new compounds and provide further insight into their stability and physical properties. Our results enrich the chemistry of metal borates and carbonates.Two novel ternary compounds, yttrium borate oC20-YBO3 and yttrium orthocarbonate hR39-Y3(CO4)2, were synthesized at 90 and 120 GPa upon heating to about 3500 K in a laser-heated diamond anvil cell. Their crystal structures were solved and refined using in situ high-pressure synchrotron single-crystal X-ray diffraction. The crystal structure of oC20-YBO3 features previously unobserved infinite unbranched zigzag chains of corner-sharing BO4 tetrahedra. The compound hR39-Y3(CO4)2 consists of isolated [CO4]4– orthocarbonate anions and represents the first rare-earth orthocarbonate. Density functional theory calculations reproduce the structures of the new compounds and provide further insight into their stability and physical properties. Our results enrich the chemistry of metal borates and carbonates.

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 > Professor Materials Physics and Technology at Extreme Conditions > Professor Materials Physics and Technology at Extreme Conditions - Univ.-Prof. Dr. Natalia Doubrovinckaia Research Institutions > Central research institutes > Bavarian Research Institute of Experimental Geochemistry and Geophysics - BGI
Result of work at the UBT:	Yes
DDC Subjects:	500 Science > 530 Physics
Date Deposited:	28 Mar 2025 06:59
Last Modified:	28 Mar 2025 06:59
URI:	https://eref.uni-bayreuth.de/id/eprint/92992