Babaryk, ArtemOdynets, IevgenLobato Fernández, ÁlvaroAdawy, AlaaRecio, José ManuelGarcia-Granda, Santiago2024-01-122024-01-122022Structural 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.2c004691932-744710.1021/acs.jpcc.2c00469https://hdl.handle.net/20.500.14352/92812Complex 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.engAttribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/journal article1932-7455https://doi.org/10.1021/acs.jpcc.2c00469open access544Química física (Química)2307 Química Física