Papers › Refining perovskite structures to pair distribution function data using collective...
Refining perovskite structures to pair distribution function data using collective Glazer modes as a basis
Sandra Helen Skjærvø, Martin A. Karlsen, Riccardo Comin, Simon J. L. Billinge
The archive published only this paper's code-link row. Authors, date and abstract are from arXiv's metadata (CC0), read from the Kaggle arXiv metadata snapshot of 2026-09-12 where its title matched the archive's; the title is the archive's.
Structural modelling of octahedral tilts in perovskites is typically done 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 on the development of constraints for modelling pure octahedral tilts and implemented the constraints in diffpy-CMI, a powerful package to analyse pair distribution function (PDF) data. The program allows features in the PDF that come from rigid tilts to be separated from non-rigid relaxations, provides an intuitive picture of the tilting, and as it has many fewer refinable variables than the unconstrained space-group fits, provides robust and stable refinements of the tilt components. It further demonstrates the use of the model on the canonical tilted perovskite CaTiO₃ which has a known Glazer tilt system α^+ β^- β^-. The Glazer model fits comparably to the corresponding space group model Pnma below r = 14 A and becomes progressively worse than the space group model at higher r due to non-rigid distortions in the real material.
Code
Repository list and official/mentioned flags are the archive's, frozen 2025-07-28. Reachability, where shown, is from one Syntology probe window (2026-09-16 to 2026-09-18); repositories not probed show nothing. GitHub stars are not tracked.
Code Syntology ran Syntology
Not run by Syntology. Nothing on this page verifies that the listed code works.
Results from the paper archive 2025-07-28
No leaderboard rows for this paper in the archive.
Report a problem or propose a change · a person checks every report against the paper or source before anything changes; decisions are listed on /corrections