RT Journal Article
T1 Structural and Electronic Effect Driven Distortions in Visible Light Absorbing Polar Materials ATa2V2O11 (A = Sr, Pb)
A1 Babaryk, Artem
A1 Odynets, Ievgen
A1 Lobato Fernández, Álvaro
A1 Adawy, Alaa
A1 Recio, José Manuel
A1 Garcia-Granda, Santiago
AB Complex vanadates of tantalum(V), such as ATa2V2O11 (A = Sr, Pb),are rare and underrated materials, which have potential application domains that could be substantially expanded, mitigating the existing controversy on their atomic and electronic organization. Herein, we present a thorough structural examination combining synchrotron powder X-ray diffraction-aided distortion mode analysis with computational methods to study hettotypes of SrTa2V2O11 (STVO) and PbTa2V2O11 (PTVO). Being distinct from the perovskite family due to the presence of [VO4] groups, both compounds are polar dielectric materials with certain similarities to SBT and PBT Aurivillius phases. Applying the model of anions of metallic matrices to the analysis of electron localization functions calculated on top of as-established equilibrium structures helps retrace the effects in the Sr and Pb surroundings on the respective crystal packings of STVO and PTVO.
PB American Chemical Society
SN 1932-7447
YR 2022
FD 2022
LK https://hdl.handle.net/20.500.14352/92812
UL https://hdl.handle.net/20.500.14352/92812
LA eng
NO Structural and Electronic Effect Driven Distortions in Visible Light Absorbing Polar Materials ATa2V2O11 (A = Sr, Pb) Artem A. Babaryk, Ievgen V. Odynets, Álvaro Lobato, Alaa Adawy, J. Manuel Recio, and Santiago Garcia-Granda The Journal of Physical Chemistry C 2022 126 (18), 8047-8055 DOI: 10.1021/acs.jpcc.2c00469
NO Principado de Asturias
NO Ministerio de Economía y Competitividad (España)
NO Ministerio de Ciencia e Innovación (España)
NO European Commission
DS Docta Complutense
RD 8 abr 2025