Structural Characterization and Influence of Defects on the Optical Properties of the Oxygen-Deficient Perovskite Ba3LiNb2O8.5□0.5

Cyrille Galven; Maxime Ducamp; Xavier Rocquefelte; Jens Dittmer; Marie-Pierre Crosnier-Lopez; Françoise Le Berre

doi:10.1021/acs.inorgchem.1c03827

Structural Characterization and Influence of Defects on the Optical Properties of the Oxygen-Deficient Perovskite Ba₃LiNb₂O_8.5□_0.5

Inorg Chem. 2022 Jul 11;61(27):10272-10282. doi: 10.1021/acs.inorgchem.1c03827. Epub 2022 Jun 29.

Authors

Cyrille Galven¹, Maxime Ducamp², Xavier Rocquefelte², Jens Dittmer¹, Marie-Pierre Crosnier-Lopez¹, Françoise Le Berre¹

Affiliations

¹ Institut des Molécules et Matériaux du Mans (IMMM), UMR CNRS 6283, Le Mans Université, Avenue Olivier Messiaen, 72085 Le Mans Cedex 9, France.
² Institut des Sciences Chimiques de Rennes UMR 6226, Université de Rennes 1, Campus de Beaulieu, 35042 Rennes, France.

PMID: 35767436
DOI: 10.1021/acs.inorgchem.1c03827

Abstract

A new oxygen-deficient perovskite Ba₃LiNb₂O_8.5□_0.5 was synthesized via a conventional solid-state route and compared to the already known perovskite Ba₃Li_0.75Nb_2.25O₉. The structure of Ba₃LiNb₂O_8.5□_0.5 was investigated by means of X-ray and neutron diffraction, TEM, NMR, and XPS. The study of its thermal behavior revealed an unexpected color change when heated to 1400 °C in a sealed platinum tube, with conservation of the initial X-ray structure. First-principles calculations have been performed in order to better understand these observations. The geometry optimizations and the optical spectra simulations highlight the role of both Nb/Li distribution and oxygen-vacancy location.