Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis.

ABSTRACT: Structural modelling of octahedral tilts in perovskites is typically carried out using the symmetry constraints of the resulting space group. In most cases, this introduces more degrees of freedom than those strictly necessary to describe only the octahedral tilts. It can therefore be a challenge to disentangle the octahedral tilts from other structural distortions such as cation displacements and octahedral distortions. This paper reports the development of constraints for modelling pure octahedral tilts and implementation of the constraints in diffpy-CMI, a powerful package to analyse pair distribution function (PDF) data. The model in the program allows features in the PDF that come from rigid tilts to be separated from non-rigid relaxations, providing an intuitive picture of the

SUBMITTER: Skjærvo SH 

PROVIDER: S-EPMC9438497 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature