DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2

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...

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Detalhes bibliográficos
Autores: Pimentel Guerra, Carlos, Pina Martínez, Carlos Manuel, Saínz-Díaz, C.I.
Formato: artículo
Fecha de publicación:2021
País:España
Recursos:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/8438
Acesso em linha:https://hdl.handle.net/20.500.14352/8438
Access Level:acceso abierto
Palavra-chave:548
carbonate mineral cation order dolomite analogue quantum mechanical simulations DFT
Cristalografía (Geología)
Mineralogía (Geología)
2506.11 Mineralogía
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oai_identifier_str oai:docta.ucm.es:20.500.14352/8438
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spelling DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2Pimentel Guerra, CarlosPina Martínez, Carlos ManuelSaínz-Díaz, C.I.548carbonate mineral cation order dolomite analogue quantum mechanical simulations DFTCristalografía (Geología)Mineralogía (Geología)2506.11 MineralogíaNorsethite, 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.American Chemical SocietyUniversidad Complutense de Madrid20212021-01-0120212021-01-01journal articlehttp://purl.org/coar/resource_type/c_6501info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/8438reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)InglésengAgencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Not available FIS2016-77692-C2-2-PAgencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016 PCIN-2017-098 SINTESIS DE MATERIALES EN CONDICIONES FUERA DE EQUILIBRIOopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/84382026-06-02T12:44:21Z
dc.title.none.fl_str_mv DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2
title DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2
spellingShingle DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2
Pimentel Guerra, Carlos
548
carbonate mineral cation order dolomite analogue quantum mechanical simulations DFT
Cristalografía (Geología)
Mineralogía (Geología)
2506.11 Mineralogía
title_short DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2
title_full DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2
title_fullStr DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2
title_full_unstemmed DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2
title_sort DFT Simulations of the Structure and Cation Order of Norsethite, BaMg(CO3)2
dc.creator.none.fl_str_mv Pimentel Guerra, Carlos
Pina Martínez, Carlos Manuel
Saínz-Díaz, C.I.
author Pimentel Guerra, Carlos
author_facet Pimentel Guerra, Carlos
Pina Martínez, Carlos Manuel
Saínz-Díaz, C.I.
author_role author
author2 Pina Martínez, Carlos Manuel
Saínz-Díaz, C.I.
author2_role author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 548
carbonate mineral cation order dolomite analogue quantum mechanical simulations DFT
Cristalografía (Geología)
Mineralogía (Geología)
2506.11 Mineralogía
topic 548
carbonate mineral cation order dolomite analogue quantum mechanical simulations DFT
Cristalografía (Geología)
Mineralogía (Geología)
2506.11 Mineralogía
description 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.
publishDate 2021
dc.date.none.fl_str_mv 2021
2021-01-01
2021
2021-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/20.500.14352/8438
url https://hdl.handle.net/20.500.14352/8438
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Agencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Not available FIS2016-77692-C2-2-P
Agencia Estatal de Investigación http://dx.doi.org/10.13039/501100011033 Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016 PCIN-2017-098 SINTESIS DE MATERIALES EN CONDICIONES FUERA DE EQUILIBRIO
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:Docta Complutense
instname:Universidad Complutense de Madrid (UCM)
instname_str Universidad Complutense de Madrid (UCM)
reponame_str Docta Complutense
collection Docta Complutense
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812455

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