RT Journal Article
T1 DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2
A1 Pimentel Guerra, Carlos
A1 Pina Martínez, Carlos Manuel
A1 Saínz-Díaz, C.I.
AB 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 (R3̅c), and the high-temperature polymorph (above ∼360 K), β-norsethite (R3̅m). 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.
PB American Chemical Society
SN 2472-3452
YR 2021
FD 2021
LK https://hdl.handle.net/20.500.14352/8438
UL https://hdl.handle.net/20.500.14352/8438
LA eng
NO Carlos Pimentel, Carlos M. Pina, and C. Ignacio Sainz-Díaz. ACS Earth and Space Chemistry 2021 5 (6), 1486-1497 DOI: 10.1021/acsearthspacechem.1c00058
NO The authors thank the Computational Center of CSIC for the high-performance computing service and Spanish projects FIS2016-77692-C2-2-P and PCIN-2017-098 for financial support. C.P. acknowledges Juan de la Cierva-Formación postdoctoral contract (Ref FJC2018-035820-I) from the Spanish Ministry of Science. The authors would also like to thank the three anonymous reviewers and Editor for their work in reviewing and handling this paper.
NO Ministerio de Ciencia e Innovación (España)
NO Consejo Superior de Investigaciones Científicas (España)
NO Ministerio de Ciencia, Innovación y Universidades (España)
DS Docta Complutense
RD 24 ene 2026