Stabilization of the Polar 0D Cs<sub>4</sub>Nb<sub>2–</sub><i><sub><i>x</i></sub></i>Ta<i><sub><i>x</i></sub></i>S<sub>11</sub> with Phase-Matched Second-Harmonic Generation and High Laser-Induced Damage Threshold
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Bibliographic record
Abstract
The polysulfide compounds A 4 M 2 S 11 (A = K, Rb, Cs; M = Nb, Ta) are a class of 0D noncentrosymmetric compounds made up of molecular anionic clusters and crystallize in the polar space group Pca 2 1 . The clusters in these materials feature pentagonal bipyramidal dimeric units with the descriptive formula [M V 2 (S 2 ) 4 S 3 ] 4– . Differential thermal analysis and variable-temperature PXRD (VT-PXRD) show that the Ta-based materials melt incongruently, transforming to ATaS 3, while the Nb-based materials melt congruently. Additionally, the Nb-based materials have been shown to partially incorporate oxide ions in the presence of Nb x O y impurities to form A 4 Nb 2 S 10.7 O 0.3, which is made of molecular units with the formula [Nb 2 (S 2 ) 4 S 2.7 O 0.3 ] 4–, while the Ta-based materials do not form an oxychalcogenide. Upon alloying the two metals in a 1.75:0.25 Nb to Ta ratio, Cs 4 Nb 1.75 Ta 0.25 S 11, the compound now melts congruently and is resistant to partial oxygen substitution. Second-harmonic generation was studied on Cs 4 Nb 2 S 11, Cs 4 Ta 2 S 11, and Cs 4 Nb 1.75 Ta 0.25 S 11, showing exceptional laser-induced damage threshold (LIDT) at 1064 nm for all materials with the LIDT of Cs 4 Nb 1.75 Ta 0.25 S 11 being 0.475 GW/cm 2, 3 times that of the reported industry standard AgGaSe 2 . Additionally, phase matchability was observed at the mid-infrared wavelength of 3000 nm for Cs 4 Nb 2 S 11 and Cs 4 Nb 1.75 Ta 0.25 S 11 .
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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 | 0.002 | 0.000 |
| Meta-epidemiology (narrow) | 0.002 | 0.001 |
| Meta-epidemiology (broad) | 0.002 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.001 |
| Research integrity | 0.001 | 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 it