Electronic structure of β-RbSm(MoO<sub>4</sub>)<sub>2</sub>and chemical bonding in molybdates
Bibliographic record
Abstract
Microcrystals of orthorhombic rubidium samarium molybdate, β-RbSm(MoO4)2, have been fabricated by solid state synthesis at T = 450 °C, 70 h, and at T = 600 °C, 150 h. The crystal structure has been refined by the Rietveld method in space group Pbcn with cell parameters a = 5.0984(2), b = 18.9742(6) and c = 8.0449(3) Å (R(B) = 1.72%). Thermal properties of β-RbSm(MoO4)2 were traced by DSC over the temperature range of T = 20-965 °C, and the earlier reported β ↔ α phase transition at T ∼ 860-910 °C was not verified. The electronic structure of β-RbSm(MoO4)2 was studied by employing theoretical calculations and X-ray photoelectron spectroscopy. It has been established that the O 2p-like states contribute mainly to the upper part of the valence band and occupy the valence band maximum, whereas the Mo 4d-like states contribute mainly to the lower part of the valence band. Chemical bonding effects have been analysed from the element core level binding energy data. In addition, it was found that the luminescence spectrum of β-RbSm(MoO4)2 is rather peculiar among the Sm(3+) containing materials. The optical refractive index dispersion in β-RbSm(MoO4)2 was also predicted by the first-principles calculations.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| 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 | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.001 | 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 source (direct Gemma or distilled Codex), 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".