Stella Chariton, Maxim Bykov, Elena Bykova, Egor Koemets, Timofey Fedotenko, Björn Winkler, Michael Hanfland, Vitali B. Prakapenka, Eran Greenberg, Catherine McCammon, Leonid Dubrovinsky
- The crystal structure of MgCO3-II has long been discussed in the literature where DFT-based model calculations predict a pressure-induced transition of the carbon atom from the sp2 to the sp3 type of bonding. We have now determined the crystal structure of iron-bearing MgCO3-II based on single-crystal X-ray diffraction measurements using synchrotron radiation. We laser-heated a synthetic (Mg0.85Fe0.15)CO3 single crystal at 2500 K and 98 GPa and observed the formation of a monoclinic phase with composition (Mg2.53Fe0.47)C3O9 in the space group C2/m that contains tetrahedrally coordinated carbon, where CO44− tetrahedra are linked by corner-sharing oxygen atoms to form three-membered C3O96− ring anions. The crystal structure of (Mg0.85Fe0.15)CO3 (magnesium iron carbonate) at 98 GPa and 300 K is reported here as well. In comparison with previous structure-prediction calculations and powder X-ray diffraction data, our structural data provide reliable information from experiments regarding atomic positions, bond lengths, and bond angles.
MetadatenAuthor: | Stella CharitonORCiDGND, Maxim BykovORCiDGND, Elena BykovaORCiDGND, Egor KoemetsORCiDGND, Timofey FedotenkoORCiDGND, Björn WinklerORCiDGND, Michael Hanfland, Vitali B. PrakapenkaORCiD, Eran Greenberg, Catherine McCammon, Leonid DubrovinskyORCiDGND |
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URN: | urn:nbn:de:hebis:30:3-543014 |
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DOI: | https://doi.org/10.1107/S2056989020005411 |
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ISSN: | 2056-9890 |
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Pubmed Id: | https://pubmed.ncbi.nlm.nih.gov/32431938 |
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Parent Title (English): | Acta crystallographica. Section E, Crystallographic communications |
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Publisher: | International Union of Crystallography ; National Center for Biotechnology Information, U.S. National Library of Medicine |
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Place of publication: | Chester ; Bethesda, MD |
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Contributor(s): | M. Weil |
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Document Type: | Article |
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Language: | English |
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Year of Completion: | 2020 |
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Date of first Publication: | 2020/04/21 |
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Publishing Institution: | Universitätsbibliothek Johann Christian Senckenberg |
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Release Date: | 2020/06/24 |
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Tag: | carbonates; crystal structure; high-pressure single-crystal X-ray diffraction; magnesite-II; sp2-carbonates; sp3-carbonates |
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Volume: | 76 |
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Issue: | 5 |
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Page Number: | 11 |
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First Page: | 715 |
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Last Page: | 719 |
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Note: | This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
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HeBIS-PPN: | 466835604 |
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Institutes: | Geowissenschaften / Geographie / Geowissenschaften |
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Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
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Sammlungen: | Universitätspublikationen |
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Licence (German): | Creative Commons - Namensnennung 4.0 |
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