Rational Design and Synthesis of a Deep-Ultraviolet Nonlinear Optical Fluorinated Orthophosphate: BaZn(PO<sub>4</sub>)F
Bibliographic record
Abstract
Rational design and tailored synthesis of noncentrosymmetric compounds with nonlinear optical (NLO) properties, especially in the deep-ultraviolet (deep-UV) region, remains a great challenge. Herein, we report on the development of a modified fluoro-solvo-hydrothermal method with two additive reagents (trimethylamine and NaF solution) as the solvents, using BaFe(PO 4 )(OH) ( P 2 1 2 1 2 1 ) as the prototype, for the rational design and tailored synthesis of the first deep-UV fluorinated orthophosphate, BaZn(PO 4 )F. It crystallizes in the polar space group Pna 2 1 and exhibits transparency down to deep-UV region (<190 nm) with SHG effect at 0.26 × KH 2 (PO 4 ). Its structure is built from strictly alternating ZnO 4 F trigonal bipyramids and PO 4 tetrahedra, resulting in a four-connected ABW-type zeolite framework. First-principles calculations confirm the deep-UV absorption edge and reveal that ZnO 4 F plays an essential role in the NLO properties. The synergetic effect of Zn and F atoms leads to its more polar crystal structure, much deeper absorption edge, and better SHG effect than the prototype.
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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) | 0.000 | 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 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".