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High-Pressure Yttrium Borate oC20-YBO3 and Yttrium Orthocarbonate hR39-Y3(CO4)2 Synthesized at Megabar Pressures
Univ Bayreuth, Germany.
Univ Bayreuth, Germany.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Univ Bayreuth, Germany.
Goethe Univ Frankfurt, Germany.
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2025 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 64, no 10, p. 5098-5104Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2025. Vol. 64, no 10, p. 5098-5104
National Category
Inorganic Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-212325DOI: 10.1021/acs.inorgchem.4c05308ISI: 001436060900001PubMedID: 40025706Scopus ID: 2-s2.0-85219362406OAI: oai:DiVA.org:liu-212325DiVA, id: diva2:1945539
Note

Funding Agencies|Deutsche Forschungsgemeinschaft; Research Center for Scientific Computing at the University of Bayreuth [DU 954-11/1, DU 393-9/2, DU 393-13/1, DU 945/15-1]; Deutsche Forschungsgemeinschaft [2009 00971]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University

Available from: 2025-03-18 Created: 2025-03-18 Last updated: 2026-03-05Bibliographically approved

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Doubrovinckaia, Natalia

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