Quaternary Chalcogenides La<sub>3</sub>Sn<sub>0.5</sub>InS<sub>7</sub> and La<sub>3</sub>Sn<sub>0.5</sub>InSe<sub>7</sub>
Bibliographic record
Abstract
The quaternary chalcogenides La 3 Sn 0.5 InS 7 and La 3 Sn 0.5 InSe 7 were prepared by reactions of the elements at 1050 °C and 950 °C, respectively. They adopt noncentrosymmetric structures [hexagonal, space group P 6 3 , Z = 2; a = 10.2993(11) Å, c = 6.0921(6) Å for La 3 Sn 0.5 InS 7 ; a = 10.6533(7) Å, c = 6.4245(4) Å for La 3 Sn 0.5 InSe 7 ] in which the half‐occupancy of Sn atoms within octahedral sites classifies them as belonging to the La 3 Mn 0.5 SiS 7 ‐type branch of the large family of quaternary rare‐earth chalcogenides RE 3 M 1– x M ′ Ch 7 . The site distribution in La 3 Sn 0.5 In Ch 7 , with higher‐valent Sn atoms occupying octahedral instead of tetrahedral sites, is reversed from the typical situation observed in other RE 3 M 1– x M ′ Ch 7 compounds. The ordered distribution of Sn atoms in octahedral sites and In atoms in tetrahedral sites was evaluated by bond valence sum analyses. Moreover, 119 Sn solid‐state nuclear magnetic resonance (NMR) spectroscopy confirms the occupation of Sn 4+ species exclusively within octahedral sites. An optical bandgap of 1.45 eV was found for La 3 Sn 0.5 InS 7 . Band structure calculations on an ordered superstructure model of La 3 Sn 0.5 InS 7 reveal that avoidance of strongly Sn–S antibonding levels is an important driving force for the Sn deficiency.
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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 | 0.004 | 0.002 |
| Meta-epidemiology (narrow) | 0.005 | 0.005 |
| Meta-epidemiology (broad) | 0.004 | 0.002 |
| Bibliometrics | 0.001 | 0.002 |
| Science and technology studies | 0.005 | 0.004 |
| Scholarly communication | 0.005 | 0.004 |
| Open science | 0.005 | 0.005 |
| Research integrity | 0.003 | 0.004 |
| Insufficient payload (model declined to judge) | 0.000 | 0.002 |
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; both teacher heads agree on what is shown here.
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".