Sr<sub>6</sub>Ge<sub>3</sub>OSe<sub>11</sub>: A Rationally Designed Noncentrosymmetric Oxyselenide with Polar [GeOSe<sub>3</sub>] Building Blocks
Bibliographic record
Abstract
The strategy of partial isovalent anion substitution was used to discover the new noncentrosymmetric (NCS) quaternary oxyselenide Sr 6 Ge 3 OSe 11 . Sr 6 Ge 3 OSe 11 crystallizes in the NCS trigonal space group P 3 m 1 with lattice parameters of a = 10.268(5) Å, c = 6.363(3) Å, Z = 1. Spectroscopic studies revealed that Sr 6 Ge 3 OSe 11 has a wide transparent range in the IR region and an optical band gap of 2.39 eV. The nonlinear optical (NLO) properties of this compound were calculated via DFT as well as measured experimentally using a KH 2 PO 4 standard. The second-order nonlinear susceptibilities ( d ij ) of Sr 6 Ge 3 OSe 11 were calculated to be d 15 = −12.9 pm V –1, d 22 = −15.4 pm V –1, d 33 = 15.0 pm V –1, and d eff = 17.0 pm V –1 . Size-dependent second harmonic generation (SHG) intensity experiments revealed that Sr 6 Ge 3 OSe 11 is phase-matchable at 1064 nm with an intensity equal to 0.62 × KH 2 PO 4 . Additionally, this material exhibits ultralow thermal conductivity despite its relatively low molar mass, which is of interest in the thermoelectric energy conversion.
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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".