Temperature-Dependent Resonant Inelastic X-ray Scattering at Ni L<sub>3</sub>-Edge for NaNiO<sub>2</sub> and LiNiO<sub>2</sub>
Bibliographic record
Abstract
LiNiO 2 is a promising cathode material for Li-ion batteries, but its atomic and electronic structure is under debate. Indeed, two sets of Ni–O distances are identified from local structural probes that are related to either Jahn–Teller distortion or bond disproportionation of NiO 6 octahedra. Moreover, LiNiO 2 undergoes a monoclinic to rhombohedral transition at 200 K, the origin of which is still unclear. On the other hand, isostructural NaNiO 2 shows differences from LiNiO 2, as it is a well-known Jahn–Teller distorted system, and it undergoes a monoclinic to rhombohedral transition at 500 K associated with the loss of the Jahn–Teller distortion. To understand better these differences, we report herein Ni L 3 -edge resonant inelastic X-ray scattering experiments on LiNiO 2 and NaNiO 2 at different temperatures (25–520 K) and follow the spectral changes below and above the phase transition temperatures. The observed RIXS spectra and the mapping indicate strong spectral changes for NaNiO 2, confirming the disappearance of Jahn–Teller distortion during phase transition, while the changes are minor for LiNiO 2, suggesting very few modifications in the local structure. Theoretical simulations of RIXS spectra are required for further understanding; however, we believe that the reported data set can be a crucial resource for developing advanced simulations that are essential for deepening our understanding of the atomic and electronic structure of these nickelates.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| 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".