Quaternary chalcogenides BaRE<sub>2</sub>In<sub>2</sub>Ch<sub>7</sub> (RE = La–Nd; Ch = S, Se) containing InCh<sub>5</sub> trigonal bipyramids
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Bibliographic record
Abstract
Eight new quaternary chalcogenides BaRE2In2Ch7 (RE = La-Nd; Ch = S, Se) have been prepared by reactions of BaCh, In2Ch3, RE, and Ch at high temperatures. They adopt orthorhombic structures (space group Pbam, Z = 2; a = 11.6300(8)-11.5895(7) Å, b = 12.4202(9)-12.3001(8) Å, c = 4.0689(3)-4.0028(2) Å for the sulfides; a = 12.1515(6)-12.1358(10) Å, b = 12.9367(7)-12.8510(11) Å, c = 4.1966(2)-4.1363(4) Å for the selenides) containing one-dimensional anionic [In2Ch7] ribbons of corner-sharing InCh5 trigonal bipyramids, separated by Ba and RE cations. The structure is an ordered variant of the rare Eu3Sn2S7-type with Ba atoms occupying larger sites with nearly cubic geometry and RE atoms occupying smaller sites with bicapped trigonal prismatic geometry. The InCh5 trigonal bipyramids, which are unusual, exhibit four shorter In-Ch bonds and a fifth longer one. Band structure calculations indicate that BaLa2In2S7 is a direct gap semiconductor, and corroborate the description of the In coordination as CN4 + 1. On the basis of the optical absorption spectra, band gaps were estimated to be 1.87(2) eV for BaLa2In2S7 and 1.66(2) eV for BaLa2In2Se7.
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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 | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.001 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.002 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| Insufficient payload (model declined to judge) | 0.000 | 0.001 |
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