Influence of Oxygen Vacancies on the Structure of BiVO4
Journal article, 2021

We study oxygen vacancies in the tetragonal scheelite phase of bismuth vanadate and identify stable oxygen-deficient structures. Upon subjecting these to variable-cell optimization, we find that oxygen vacancies give rise to significant structural distortions, the degree of which exhibits a vacancy concentration dependence. Furthermore, we show that these distortions give rise to splitting of powder X-ray diffraction peaks, yielding patterns similar to that of the monoclinic scheelite phase, and that these effects are also present at finite temperatures. Our results highlight the need for characterization methods beyond X-ray diffraction for identifying the phase of synthesized bismuth vanadate samples and the importance of oxygen partial pressure control during synthesis.

Author

Nicklas Österbacka

Chalmers, Physics, Condensed Matter and Materials Theory

Julia Wiktor

Chalmers, Physics, Condensed Matter and Materials Theory

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 125 2 1200-1207

Subject Categories

Inorganic Chemistry

Ceramics

Materials Chemistry

DOI

10.1021/acs.jpcc.0c08751

More information

Latest update

3/20/2022