Low‐energy Sr<sub>2</sub><scp>MSbO<sub>5.5</sub></scp> (M = Ca and Sr) structures show significant distortions near oxygen vacancies
Bibliographic record
Abstract
Abstract Inspired by significant local distortions found near vacancies in a neutron pair distribution function analysis study (G. King et al., Inorg. Chem. 2012, 51, 13060) of Sr 2 MSbO 5.5 (M = Ca and Sr), this computational study finds minimum‐energy structures with these and related distortions using density functional theory (DFT) with the Perdew‐Burke‐Ernzerhof (PBE) functional as implemented in the Vienna Ab Initio Simulations Package (VASP) (G. Kresse and J. Furthmüller, Phys. Rev. B , 1996, 54, 11169; G. Kresse and J. Hafner, Phys. Rev. B , 1993, 47, 558; G. Kresse and J. Furthmüller, Comput. Mater. Sci. , 1996, 6, 15). All structures were optimized using the conjugate gradient method. The global minima found for both systems featured trigonal bipyramid SbO 5 structures and edge sharing with M‐centered polyhedra. However, while calcium ions occupied full and partial octahedra, the larger strontium ions were more commonly found in full and partial pentagonal bipyramids. Molecular dynamics with velocity rescaling at 1200 K revealed movements of the oxygen vacancy via polyhedral rotations. This work highlights the need to consider both square pyramid to trigonal bipyramid rearrangements around small ions and rotational polyhedral movements in simulating oxygen vacancy conduction in oxygen‐deficient double perovskites.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".