Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6

The synthesis and crystal structure evolution of the double perovskite Pb2YSbO6 is reported for the first time. The structure has been analyzed in the temperature range between 100 and 500 K by using a combination of synchrotron and neutron powder diffraction. This compound shows two consecutive fir...

Descripción completa

Detalles Bibliográficos
Autores: Larregola, Sebastian Alberto, Alonso, José A., de la Peña O'Shea, Victor A., Sheptyakov, Denis, Pomjakushin, Vladimir, Fernandez Díaz, María T., Pedregosa, Jose Carmelo
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2014
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/32219
Acceso en línea:http://hdl.handle.net/11336/32219
Access Level:acceso abierto
Palabra clave:Perovskite
Electronic Structure
Lone Pair
Non Bonded Electron Pair
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
id AR_ba8e8b87460c29845d38b4c5d38eb3a4
oai_identifier_str oai:ri.conicet.gov.ar:11336/32219
network_acronym_str AR
network_name_str Argentina
repository_id_str
spelling Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6Larregola, Sebastian AlbertoAlonso, José A.de la Peña O'Shea, Victor A.Sheptyakov, DenisPomjakushin, VladimirFernandez Díaz, María T.Pedregosa, Jose CarmeloPerovskiteElectronic StructureLone PairNon Bonded Electron Pairhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The synthesis and crystal structure evolution of the double perovskite Pb2YSbO6 is reported for the first time. The structure has been analyzed in the temperature range between 100 and 500 K by using a combination of synchrotron and neutron powder diffraction. This compound shows two consecutive first order phase transformations as previously observed for a subgroup of Pb2RSbO6 perovkites (R = rare earths). The thermodynamic parameters associated with the phase transitions were calculated using differential scanning calorimetry (DSC), and the role of the diverse cations of the structure was studied from DFT calculations for the room temperature polymorph. The crystal structure evolves from a C2/c monoclinic structure (a–b–b– tilting system in Glazer’s notation) to another monoclinic P21/n (a–a–b+) phase with an incommensurate modulation and finally to a cubic Fm3̅m perovskite (a0a0a0). The highly distorted nature of the room temperature crystal structure seems to be driven by the polarization of the Pb lone pair which shows a marked local effect in the atomic spatial arrangements. Moreover, the lone pairs have been localized from DFT calculations and show an antiferroelectric ordering along the b monoclinic axis.Fil: Larregola, Sebastian Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Investigaciones en Tecnología Química. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Investigaciones en Tecnología Química; ArgentinaFil: Alonso, José A.. Instituto de Ciencia de Materiales de Madrid; EspañaFil: de la Peña O'Shea, Victor A.. IMDEA Energy Institute; EspañaFil: Sheptyakov, Denis. Laboratory for Neutron Scattering; SuizaFil: Pomjakushin, Vladimir. Paul Scherrer Institute; SuizaFil: Fernandez Díaz, María T.. Institut Max Von Laue Paul Langevin; FranciaFil: Pedregosa, Jose Carmelo. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Investigaciones en Tecnología Química. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Investigaciones en Tecnología Química; ArgentinaAmerican Chemical Society2014-05info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/32219de la Peña O'Shea, Victor A.; Alonso, José A.; Larregola, Sebastian Alberto; Sheptyakov, Denis; Fernandez Díaz, María T.; Pomjakushin, Vladimir; et al.; Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6; American Chemical Society; Inorganic Chemistry; 53; 11; 5-2014; 5609-56180020-1669CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/ic500278yinfo:eu-repo/semantics/altIdentifier/doi/10.1021/ic500278yinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T14:05:56Zoai:ri.conicet.gov.ar:11336/32219instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982024-05-08 14:05:57.101CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6
title Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6
spellingShingle Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6
Larregola, Sebastian Alberto
Perovskite
Electronic Structure
Lone Pair
Non Bonded Electron Pair
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
title_short Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6
title_full Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6
title_fullStr Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6
title_full_unstemmed Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6
title_sort Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6
dc.creator.none.fl_str_mv Larregola, Sebastian Alberto
Alonso, José A.
de la Peña O'Shea, Victor A.
Sheptyakov, Denis
Pomjakushin, Vladimir
Fernandez Díaz, María T.
Pedregosa, Jose Carmelo
author Larregola, Sebastian Alberto
author_facet Larregola, Sebastian Alberto
Alonso, José A.
de la Peña O'Shea, Victor A.
Sheptyakov, Denis
Pomjakushin, Vladimir
Fernandez Díaz, María T.
Pedregosa, Jose Carmelo
author_role author
author2 Alonso, José A.
de la Peña O'Shea, Victor A.
Sheptyakov, Denis
Pomjakushin, Vladimir
Fernandez Díaz, María T.
Pedregosa, Jose Carmelo
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Perovskite
Electronic Structure
Lone Pair
Non Bonded Electron Pair
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
topic Perovskite
Electronic Structure
Lone Pair
Non Bonded Electron Pair
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
description The synthesis and crystal structure evolution of the double perovskite Pb2YSbO6 is reported for the first time. The structure has been analyzed in the temperature range between 100 and 500 K by using a combination of synchrotron and neutron powder diffraction. This compound shows two consecutive first order phase transformations as previously observed for a subgroup of Pb2RSbO6 perovkites (R = rare earths). The thermodynamic parameters associated with the phase transitions were calculated using differential scanning calorimetry (DSC), and the role of the diverse cations of the structure was studied from DFT calculations for the room temperature polymorph. The crystal structure evolves from a C2/c monoclinic structure (a–b–b– tilting system in Glazer’s notation) to another monoclinic P21/n (a–a–b+) phase with an incommensurate modulation and finally to a cubic Fm3̅m perovskite (a0a0a0). The highly distorted nature of the room temperature crystal structure seems to be driven by the polarization of the Pb lone pair which shows a marked local effect in the atomic spatial arrangements. Moreover, the lone pairs have been localized from DFT calculations and show an antiferroelectric ordering along the b monoclinic axis.
publishDate 2014
dc.date.none.fl_str_mv 2014-05
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/32219
de la Peña O'Shea, Victor A.; Alonso, José A.; Larregola, Sebastian Alberto; Sheptyakov, Denis; Fernandez Díaz, María T.; Pomjakushin, Vladimir; et al.; Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6; American Chemical Society; Inorganic Chemistry; 53; 11; 5-2014; 5609-5618
0020-1669
CONICET Digital
CONICET
url http://hdl.handle.net/11336/32219
identifier_str_mv de la Peña O'Shea, Victor A.; Alonso, José A.; Larregola, Sebastian Alberto; Sheptyakov, Denis; Fernandez Díaz, María T.; Pomjakushin, Vladimir; et al.; Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6; American Chemical Society; Inorganic Chemistry; 53; 11; 5-2014; 5609-5618
0020-1669
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://pubs.acs.org/doi/abs/10.1021/ic500278y
info:eu-repo/semantics/altIdentifier/doi/10.1021/ic500278y
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
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:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
_version_ 1799195850773102592
score 15,223283

Similares en LA Referencia