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Título: | DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2 |
Autor: | Pimentel, Carlos CSIC ORCID CVN ; Pina, Carlos M. CSIC ORCID; Sainz-Díaz, C. Ignacio | Palabras clave: | Carbonate Mineral Cation order Dolomite analogue Quantum mechanical Simulations DFT |
Fecha de publicación: | 25-may-2021 | Editor: | American Chemical Society | Citación: | ACS Earth and Space Chemistry 5(6): 1486- 1497 (2021) | Resumen: | Norsethite, BaMg(CO3)2, is an interesting mineral that can be used to investigate processes leading to the formation of dolomite and other dolomite-type structures. To this end, it is first necessary to study in detail the Ba-Mg cation arrangement in the crystal structure of norsethite. In this work, first-principles calculations based on density functional theory (DFT) have been used to simulate cation ordering for the crystal structures of two BaMg(CO3)2 polymorphs: the low-temperature polymorph (up to ∼360 K), α-norsethite (R3¯ c), and the high-temperature polymorph (above ∼360 K), β-norsethite (R3¯ m). We found that for both structural variants of norsethite, the most stable cation arrangements are those with the alternation of barium and magnesium layers along the c-axis. Furthermore, we have adequately simulated nonstoichiometric β-norsethite structures since some synthetic norsethites were found to have an excess of magnesium, which seems to favor the crystallization of β-norsethite at room temperature. | Versión del editor: | http://dx.doi.org/10.1021/acsearthspacechem.1c00058 | URI: | http://hdl.handle.net/10261/258997 | DOI: | 10.1021/acsearthspacechem.1c00058 | Identificadores: | doi: 10.1021/acsearthspacechem.1c00058 issn: 2472-3452 |
Aparece en las colecciones: | (IACT) Artículos (IGEO) Artículos |
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ACSEarthSpaceChem5_1486_2021_Pimentel.pdf | 6,41 MB | Adobe PDF | Visualizar/Abrir |
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