Artículo
Localization and Impact of Pb-Non-Bonded Electronic Pair on the Crystal and Electronic Structure of Pb2YSbO6
Larregola, Sebastian Alberto
; Alonso, José A.; de la Peña O'Shea, Victor A.; Sheptyakov, Denis; Pomjakushin, Vladimir; Fernandez Díaz, María T.; Pedregosa, Jose Carmelo
Fecha de publicación:
05/2014
Editorial:
American Chemical Society
Revista:
Inorganic Chemistry
ISSN:
0020-1669
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
Palabras clave:
Perovskite
,
Electronic Structure
,
Lone Pair
,
Non Bonded Electron Pair
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Articulos(INTEQUI)
Articulos de INST. DE INVEST. EN TECNOLOGIA QUIMICA
Articulos de INST. DE INVEST. EN TECNOLOGIA QUIMICA
Citación
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
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